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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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-45831975/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-45831975/inputs/seq.fa: 1 curr_seq: _ACUGUUCGUCACUCAAAUGAAUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUGUUCGUCACUCAAAUGAAUUUG 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 1 Temperature: 1.250000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 1 Temperature: 1.300000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -94.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749606 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -146.569695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.569695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.569695 (E_RNA) where: Base-Base interactions energy: -78.114 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.059 local terms energy: -68.396165 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -10.490 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -131.645291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.645291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.645291 (E_RNA) where: Base-Base interactions energy: -60.754 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.260 local terms energy: -70.631449 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -134.802304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.802304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.802304 (E_RNA) where: Base-Base interactions energy: -58.725 where: short stacking energy: -58.725 Base-Backbone interact. energy: -0.099 local terms energy: -75.978248 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -134.881824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.881824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.881824 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.110 local terms energy: -64.397965 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -103.009763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.009763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.009763 (E_RNA) where: Base-Base interactions energy: -37.382 where: short stacking energy: -37.382 Base-Backbone interact. energy: -0.001 local terms energy: -65.626582 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -141.328183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.328183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.328183 (E_RNA) where: Base-Base interactions energy: -78.999 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.299 local terms energy: -62.029779 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -96.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.569837 (E_RNA) where: Base-Base interactions energy: -31.061 where: short stacking energy: -30.738 Base-Backbone interact. energy: -0.169 local terms energy: -65.340501 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -96.581696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.581696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.581696 (E_RNA) where: Base-Base interactions energy: -31.645 where: short stacking energy: -31.645 Base-Backbone interact. energy: 0.291 local terms energy: -65.228145 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -93.946346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.946346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.946346 (E_RNA) where: Base-Base interactions energy: -1.798 where: short stacking energy: -1.798 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -95.621336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.621336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.621336 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -27.055 Base-Backbone interact. energy: -1.231 local terms energy: -53.413400 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -196.980615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.980615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.980615 (E_RNA) where: Base-Base interactions energy: -111.153 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.245 local terms energy: -85.582063 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -19.242 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -149.336008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.336008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.336008 (E_RNA) where: Base-Base interactions energy: -68.438 where: short stacking energy: -58.745 Base-Backbone interact. energy: -0.001 local terms energy: -80.897398 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -139.628415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.628415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.628415 (E_RNA) where: Base-Base interactions energy: -63.212 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.491 local terms energy: -75.925156 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -147.173339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.173339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.173339 (E_RNA) where: Base-Base interactions energy: -84.788 where: short stacking energy: -35.763 Base-Backbone interact. energy: -0.076 local terms energy: -62.309626 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -131.642182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.642182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.642182 (E_RNA) where: Base-Base interactions energy: -54.857 where: short stacking energy: -42.671 Base-Backbone interact. energy: -0.090 local terms energy: -76.695640 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -128.086961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.086961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.086961 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -31.533 Base-Backbone interact. energy: 0.559 local terms energy: -58.788818 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -100.461920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.461920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.461920 (E_RNA) where: Base-Base interactions energy: -28.345 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.154 local terms energy: -71.962843 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -119.419169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.419169 (E_RNA) where: Base-Base interactions energy: -60.925 where: short stacking energy: -37.665 Base-Backbone interact. energy: -0.075 local terms energy: -58.419574 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -4.430 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: 3 Temperature: 1.300000 Total energy: -82.459270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.459270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.459270 (E_RNA) where: Base-Base interactions energy: -28.808 where: short stacking energy: -28.808 Base-Backbone interact. energy: -0.508 local terms energy: -53.143442 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -100.319193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.319193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.319193 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -31.053 Base-Backbone interact. energy: -0.150 local terms energy: -42.551482 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -10.445 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -200.458945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.458945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.458945 (E_RNA) where: Base-Base interactions energy: -115.598 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.021 local terms energy: -84.840076 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -21.672 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -145.869290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.869290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.869290 (E_RNA) where: Base-Base interactions energy: -79.720 where: short stacking energy: -54.947 Base-Backbone interact. energy: -0.273 local terms energy: -65.875914 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -191.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.675122 (E_RNA) where: Base-Base interactions energy: -122.385 where: short stacking energy: -61.121 Base-Backbone interact. energy: -0.115 local terms energy: -69.175217 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -8.627 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -158.488667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.488667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.488667 (E_RNA) where: Base-Base interactions energy: -99.375 where: short stacking energy: -41.804 Base-Backbone interact. energy: -0.597 local terms energy: -58.517066 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -178.594606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.594606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.594606 (E_RNA) where: Base-Base interactions energy: -108.192 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.032 local terms energy: -70.370805 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -14.395 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -104.173823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.173823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.173823 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.207 local terms energy: -65.356655 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -106.879483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.879483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.879483 (E_RNA) where: Base-Base interactions energy: -48.934 where: short stacking energy: -33.030 Base-Backbone interact. energy: -0.106 local terms energy: -57.838769 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -100.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.719510 (E_RNA) where: Base-Base interactions energy: -32.939 where: short stacking energy: -25.603 Base-Backbone interact. energy: -0.100 local terms energy: -67.680976 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -8.264 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: 4 Temperature: 1.300000 Total energy: -94.751831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.751831 (E_RNA) where: Base-Base interactions energy: -34.240 where: short stacking energy: -27.465 Base-Backbone interact. energy: 0.175 local terms energy: -60.687121 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -1.661 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -84.243417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.243417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.243417 (E_RNA) where: Base-Base interactions energy: -21.023 where: short stacking energy: -20.544 Base-Backbone interact. energy: 1.396 local terms energy: -64.616718 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -8.164 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -202.734639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.734639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.734639 (E_RNA) where: Base-Base interactions energy: -114.830 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.101 local terms energy: -87.804114 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -200.205626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.205626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.205626 (E_RNA) where: Base-Base interactions energy: -124.799 where: short stacking energy: -63.912 Base-Backbone interact. energy: 0.635 local terms energy: -76.041579 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -126.960231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.960231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.960231 (E_RNA) where: Base-Base interactions energy: -58.734 where: short stacking energy: -45.050 Base-Backbone interact. energy: -0.113 local terms energy: -68.112728 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -186.235249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.235249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.235249 (E_RNA) where: Base-Base interactions energy: -111.007 where: short stacking energy: -66.042 Base-Backbone interact. energy: 0.200 local terms energy: -75.428376 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -159.256601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.256601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.256601 (E_RNA) where: Base-Base interactions energy: -86.591 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.195 local terms energy: -72.470326 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -102.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.471150 (E_RNA) where: Base-Base interactions energy: -37.858 where: short stacking energy: -30.023 Base-Backbone interact. energy: -0.189 local terms energy: -64.424048 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -98.873030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.873030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.873030 (E_RNA) where: Base-Base interactions energy: -36.165 where: short stacking energy: -36.165 Base-Backbone interact. energy: -0.119 local terms energy: -62.588996 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -98.728961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.728961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.728961 (E_RNA) where: Base-Base interactions energy: -34.616 where: short stacking energy: -32.924 Base-Backbone interact. energy: 0.583 local terms energy: -64.695940 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -5.353 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -80.386778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.386778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.386778 (E_RNA) where: Base-Base interactions energy: -30.005 where: short stacking energy: -23.467 Base-Backbone interact. energy: -0.329 local terms energy: -50.051971 where: bonds (distance) C4'-P energy: -9.509 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -2.891 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -78.140985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.140985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.140985 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.320 local terms energy: -44.636485 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -1.887 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -213.515312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.515312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.515312 (E_RNA) where: Base-Base interactions energy: -128.221 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.488 local terms energy: -84.806048 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -19.626 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: 6 Temperature: 0.950000 Total energy: -199.436428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.436428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.436428 (E_RNA) where: Base-Base interactions energy: -119.472 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.002 local terms energy: -79.963083 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -202.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.625989 (E_RNA) where: Base-Base interactions energy: -123.559 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.022 local terms energy: -79.044876 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -128.015251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.015251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.015251 (E_RNA) where: Base-Base interactions energy: -59.375 where: short stacking energy: -51.047 Base-Backbone interact. energy: 0.058 local terms energy: -68.698333 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -8.538 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -128.564706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.564706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.564706 (E_RNA) where: Base-Base interactions energy: -53.117 where: short stacking energy: -32.997 Base-Backbone interact. energy: -0.236 local terms energy: -75.211386 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -114.068104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.068104 (E_RNA) where: Base-Base interactions energy: -50.227 where: short stacking energy: -25.621 Base-Backbone interact. energy: -0.216 local terms energy: -63.625474 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -95.901492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.901492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.901492 (E_RNA) where: Base-Base interactions energy: -38.802 where: short stacking energy: -29.526 Base-Backbone interact. energy: -0.687 local terms energy: -56.412300 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.719160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.719160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.719160 (E_RNA) where: Base-Base interactions energy: -31.389 where: short stacking energy: -30.655 Base-Backbone interact. energy: -0.171 local terms energy: -62.158985 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -1.389 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: 6 Temperature: 1.300000 Total energy: -103.780870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.780870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.780870 (E_RNA) where: Base-Base interactions energy: -41.131 where: short stacking energy: -34.863 Base-Backbone interact. energy: -0.044 local terms energy: -62.605351 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -91.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.321236 (E_RNA) where: Base-Base interactions energy: -44.001 where: short stacking energy: -28.583 Base-Backbone interact. energy: -0.043 local terms energy: -47.277546 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -2.115 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -212.361399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.361399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.361399 (E_RNA) where: Base-Base interactions energy: -122.340 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.160 local terms energy: -89.861769 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -15.254 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -204.393843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.393843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.393843 (E_RNA) where: Base-Base interactions energy: -130.402 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.094 local terms energy: -73.897138 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -176.614356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.614356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.614356 (E_RNA) where: Base-Base interactions energy: -104.015 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.027 local terms energy: -72.572127 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -120.818935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.818935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.818935 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.906 local terms energy: -75.238150 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -122.364631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.364631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.364631 (E_RNA) where: Base-Base interactions energy: -56.990 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.099 local terms energy: -65.275761 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -99.667356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.667356 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -40.859 Base-Backbone interact. energy: 0.209 local terms energy: -59.017080 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -98.019445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.019445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.019445 (E_RNA) where: Base-Base interactions energy: -33.159 where: short stacking energy: -32.467 Base-Backbone interact. energy: -0.096 local terms energy: -64.764482 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -8.228 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -89.673251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.673251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.673251 (E_RNA) where: Base-Base interactions energy: -35.572 where: short stacking energy: -30.000 Base-Backbone interact. energy: 0.398 local terms energy: -54.499353 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -88.218456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.218456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.218456 (E_RNA) where: Base-Base interactions energy: -26.944 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.171 local terms energy: -61.103882 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -13.085 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -86.257609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.257609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.257609 (E_RNA) where: Base-Base interactions energy: -25.433 where: short stacking energy: -17.393 Base-Backbone interact. energy: -0.602 local terms energy: -60.222124 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -217.717928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.717928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.717928 (E_RNA) where: Base-Base interactions energy: -130.452 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.132 local terms energy: -87.134205 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -203.366579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.366579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.366579 (E_RNA) where: Base-Base interactions energy: -127.811 where: short stacking energy: -64.444 Base-Backbone interact. energy: 1.043 local terms energy: -76.598857 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -194.034851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.034851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.034851 (E_RNA) where: Base-Base interactions energy: -113.951 where: short stacking energy: -65.204 Base-Backbone interact. energy: 0.806 local terms energy: -80.890424 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -167.861094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.861094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.861094 (E_RNA) where: Base-Base interactions energy: -92.226 where: short stacking energy: -53.107 Base-Backbone interact. energy: -0.071 local terms energy: -75.564292 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -11.981 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -112.546455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.546455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.546455 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.181 local terms energy: -75.667107 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -6.678 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -109.183305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.183305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.183305 (E_RNA) where: Base-Base interactions energy: -43.390 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.008 local terms energy: -65.785112 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -9.045 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -93.829056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.829056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.829056 (E_RNA) where: Base-Base interactions energy: -36.744 where: short stacking energy: -34.503 Base-Backbone interact. energy: 0.470 local terms energy: -57.555494 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -98.779576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.779576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.779576 (E_RNA) where: Base-Base interactions energy: -29.525 where: short stacking energy: -26.846 Base-Backbone interact. energy: -0.193 local terms energy: -69.061913 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -84.382700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.382700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.382700 (E_RNA) where: Base-Base interactions energy: -29.623 where: short stacking energy: -29.133 Base-Backbone interact. energy: 0.209 local terms energy: -54.968897 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -5.215 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -87.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.246885 (E_RNA) where: Base-Base interactions energy: -35.470 where: short stacking energy: -29.594 Base-Backbone interact. energy: -0.051 local terms energy: -51.726050 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -2.184 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: 9 Temperature: 0.900000 Total energy: -204.077661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077661 (E_RNA) where: Base-Base interactions energy: -126.681 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.017 local terms energy: -77.379918 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -204.112932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.112932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.112932 (E_RNA) where: Base-Base interactions energy: -122.016 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.015 local terms energy: -82.082241 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -170.986773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.986773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.986773 (E_RNA) where: Base-Base interactions energy: -95.916 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.127 local terms energy: -74.943517 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -11.255 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -158.024971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.024971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.024971 (E_RNA) where: Base-Base interactions energy: -87.820 where: short stacking energy: -46.681 Base-Backbone interact. energy: -0.052 local terms energy: -70.152761 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -125.520853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.520853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.520853 (E_RNA) where: Base-Base interactions energy: -54.025 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.049 local terms energy: -71.446962 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -8.205 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -108.151860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.151860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.151860 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -31.435 Base-Backbone interact. energy: -0.374 local terms energy: -60.936528 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -89.604834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.604834 (E_RNA) where: Base-Base interactions energy: -32.112 where: short stacking energy: -29.804 Base-Backbone interact. energy: -0.174 local terms energy: -57.318229 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -92.739890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.739890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.739890 (E_RNA) where: Base-Base interactions energy: -25.274 where: short stacking energy: -17.136 Base-Backbone interact. energy: -0.299 local terms energy: -67.166995 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -92.485278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.485278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.485278 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -36.285 Base-Backbone interact. energy: -0.226 local terms energy: -49.727726 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -70.698102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.698102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.698102 (E_RNA) where: Base-Base interactions energy: -22.430 where: short stacking energy: -16.402 Base-Backbone interact. energy: -0.278 local terms energy: -47.990332 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -212.176207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.176207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.176207 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.510 local terms energy: -87.290772 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -19.413 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: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -215.706710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.706710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.706710 (E_RNA) where: Base-Base interactions energy: -126.194 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.013 local terms energy: -89.499997 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -15.291 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -198.964446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.964446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.964446 (E_RNA) where: Base-Base interactions energy: -115.274 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.191 local terms energy: -83.499720 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -203.371633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.371633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.371633 (E_RNA) where: Base-Base interactions energy: -129.195 where: short stacking energy: -55.401 Base-Backbone interact. energy: -0.063 local terms energy: -74.113258 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -109.398076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.398076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.398076 (E_RNA) where: Base-Base interactions energy: -45.912 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.407 local terms energy: -63.079321 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -104.659729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.659729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.659729 (E_RNA) where: Base-Base interactions energy: -41.833 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.067 local terms energy: -62.759876 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -110.007771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.007771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.007771 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -39.892 Base-Backbone interact. energy: -0.254 local terms energy: -60.445223 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -96.116469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.116469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.116469 (E_RNA) where: Base-Base interactions energy: -25.707 where: short stacking energy: -25.194 Base-Backbone interact. energy: -0.094 local terms energy: -70.316033 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -89.301245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.301245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.301245 (E_RNA) where: Base-Base interactions energy: -37.686 where: short stacking energy: -27.967 Base-Backbone interact. energy: -0.206 local terms energy: -51.409562 where: bonds (distance) C4'-P energy: -7.661 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -82.924533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.924533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.924533 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -25.677 Base-Backbone interact. energy: 1.208 local terms energy: -54.197781 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: 1.875 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -219.148229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.148229 (E_RNA) where: Base-Base interactions energy: -141.031 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.548 local terms energy: -77.570054 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -13.291 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: 11 Temperature: 0.950000 Total energy: -229.669830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.669830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.669830 (E_RNA) where: Base-Base interactions energy: -134.484 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.004 local terms energy: -95.181767 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -23.466 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -191.939797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.939797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.939797 (E_RNA) where: Base-Base interactions energy: -108.124 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.881 local terms energy: -82.934080 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -183.074901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.074901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.074901 (E_RNA) where: Base-Base interactions energy: -109.529 where: short stacking energy: -47.681 Base-Backbone interact. energy: -0.151 local terms energy: -73.395028 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -13.383 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -110.132426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.132426 (E_RNA) where: Base-Base interactions energy: -48.944 where: short stacking energy: -34.519 Base-Backbone interact. energy: -0.244 local terms energy: -60.944710 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -111.122579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.122579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.122579 (E_RNA) where: Base-Base interactions energy: -50.320 where: short stacking energy: -25.542 Base-Backbone interact. energy: 1.004 local terms energy: -61.806402 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -106.982048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.982048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.982048 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -42.343 Base-Backbone interact. energy: -0.611 local terms energy: -62.623169 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -13.108 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -87.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.130757 (E_RNA) where: Base-Base interactions energy: -30.614 where: short stacking energy: -28.627 Base-Backbone interact. energy: 0.761 local terms energy: -57.277497 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -4.228 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: 11 Temperature: 1.300000 Total energy: -85.463688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.463688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.463688 (E_RNA) where: Base-Base interactions energy: -26.278 where: short stacking energy: -21.497 Base-Backbone interact. energy: -0.343 local terms energy: -58.842334 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -0.951 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: 11 Temperature: 1.350000 Total energy: -77.908090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.908090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.908090 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -27.243 Base-Backbone interact. energy: 0.670 local terms energy: -44.558904 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -228.268888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.268888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.268888 (E_RNA) where: Base-Base interactions energy: -132.993 where: short stacking energy: -78.348 Base-Backbone interact. energy: -0.000 local terms energy: -95.275671 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -212.537399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.537399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.537399 (E_RNA) where: Base-Base interactions energy: -123.682 where: short stacking energy: -57.018 Base-Backbone interact. energy: -0.093 local terms energy: -88.762214 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -21.130 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -193.787055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.787055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.787055 (E_RNA) where: Base-Base interactions energy: -122.609 where: short stacking energy: -58.971 Base-Backbone interact. energy: 0.395 local terms energy: -71.573132 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -9.826 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -9.306 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -202.114464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.114464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.114464 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -60.375 Base-Backbone interact. energy: -0.083 local terms energy: -76.186124 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -129.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.319349 (E_RNA) where: Base-Base interactions energy: -69.401 where: short stacking energy: -42.940 Base-Backbone interact. energy: 0.756 local terms energy: -60.674676 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -7.962 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -102.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.213413 (E_RNA) where: Base-Base interactions energy: -45.645 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.608 local terms energy: -55.959962 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -105.901981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.901981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.901981 (E_RNA) where: Base-Base interactions energy: -39.258 where: short stacking energy: -38.354 Base-Backbone interact. energy: -1.187 local terms energy: -65.456788 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -108.047313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047313 (E_RNA) where: Base-Base interactions energy: -57.306 where: short stacking energy: -20.857 Base-Backbone interact. energy: -0.169 local terms energy: -50.571609 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -89.478231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.478231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.478231 (E_RNA) where: Base-Base interactions energy: -26.617 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.407 local terms energy: -62.454723 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -77.644654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.644654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.644654 (E_RNA) where: Base-Base interactions energy: -19.189 where: short stacking energy: -14.960 Base-Backbone interact. energy: -1.102 local terms energy: -57.353058 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: 2.031 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: 13 Temperature: 0.900000 Total energy: -247.148603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.148603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.148603 (E_RNA) where: Base-Base interactions energy: -148.219 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.019 local terms energy: -98.910747 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -201.842153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.842153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.842153 (E_RNA) where: Base-Base interactions energy: -128.993 where: short stacking energy: -60.076 Base-Backbone interact. energy: -1.016 local terms energy: -71.833730 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -168.551330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.551330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.551330 (E_RNA) where: Base-Base interactions energy: -104.541 where: short stacking energy: -55.883 Base-Backbone interact. energy: -0.149 local terms energy: -63.861721 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -195.114644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.114644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.114644 (E_RNA) where: Base-Base interactions energy: -116.775 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.024 local terms energy: -78.315397 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -112.398457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.398457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.398457 (E_RNA) where: Base-Base interactions energy: -42.080 where: short stacking energy: -27.741 Base-Backbone interact. energy: -0.195 local terms energy: -70.123391 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -113.183915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.183915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.183915 (E_RNA) where: Base-Base interactions energy: -53.181 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.237 local terms energy: -59.765767 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -98.633435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.633435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.633435 (E_RNA) where: Base-Base interactions energy: -41.225 where: short stacking energy: -12.675 Base-Backbone interact. energy: -0.216 local terms energy: -57.192056 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -120.432355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.432355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.432355 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -39.051 Base-Backbone interact. energy: -0.451 local terms energy: -55.112578 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -84.517252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.517252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.517252 (E_RNA) where: Base-Base interactions energy: -34.647 where: short stacking energy: -29.636 Base-Backbone interact. energy: -0.337 local terms energy: -49.533475 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -9.497 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -76.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.471085 (E_RNA) where: Base-Base interactions energy: -25.403 where: short stacking energy: -21.741 Base-Backbone interact. energy: 2.181 local terms energy: -53.249506 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: 5.526 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: 14 Temperature: 0.900000 Total energy: -233.500827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.500827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.500827 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.160 local terms energy: -98.178606 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -216.395331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.395331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.395331 (E_RNA) where: Base-Base interactions energy: -138.782 where: short stacking energy: -60.779 Base-Backbone interact. energy: -0.033 local terms energy: -77.580575 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -17.026 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -203.259895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.259895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.259895 (E_RNA) where: Base-Base interactions energy: -129.231 where: short stacking energy: -59.100 Base-Backbone interact. energy: -0.422 local terms energy: -73.607060 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -170.430437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.430437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.430437 (E_RNA) where: Base-Base interactions energy: -100.286 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.246 local terms energy: -69.898085 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -111.910302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.910302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.910302 (E_RNA) where: Base-Base interactions energy: -50.633 where: short stacking energy: -50.524 Base-Backbone interact. energy: -0.016 local terms energy: -61.261702 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -110.307190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.307190 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.022 local terms energy: -68.460409 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -7.454 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -144.396551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.396551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.396551 (E_RNA) where: Base-Base interactions energy: -72.244 where: short stacking energy: -41.951 Base-Backbone interact. energy: -0.110 local terms energy: -72.042199 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -11.004 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -93.385394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.385394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.385394 (E_RNA) where: Base-Base interactions energy: -30.819 where: short stacking energy: -30.819 Base-Backbone interact. energy: -0.112 local terms energy: -62.454401 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -4.576 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: 14 Temperature: 1.300000 Total energy: -104.368997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.368997 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -25.274 Base-Backbone interact. energy: -0.517 local terms energy: -54.901662 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -79.567599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.567599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.567599 (E_RNA) where: Base-Base interactions energy: -27.358 where: short stacking energy: -25.932 Base-Backbone interact. energy: -0.080 local terms energy: -52.130295 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: 2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -217.604625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.604625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.604625 (E_RNA) where: Base-Base interactions energy: -134.623 where: short stacking energy: -73.304 Base-Backbone interact. energy: -0.111 local terms energy: -82.870829 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -226.152180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.152180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.152180 (E_RNA) where: Base-Base interactions energy: -152.929 where: short stacking energy: -59.891 Base-Backbone interact. energy: -0.581 local terms energy: -72.641770 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -198.930318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.930318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.930318 (E_RNA) where: Base-Base interactions energy: -120.741 where: short stacking energy: -67.701 Base-Backbone interact. energy: 0.231 local terms energy: -78.419916 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -122.805731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.805731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.805731 (E_RNA) where: Base-Base interactions energy: -58.102 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.163 local terms energy: -64.540840 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -9.405 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -162.534374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.534374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.534374 (E_RNA) where: Base-Base interactions energy: -102.197 where: short stacking energy: -55.916 Base-Backbone interact. energy: 1.196 local terms energy: -61.533369 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -12.069 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -175.718155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.718155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.718155 (E_RNA) where: Base-Base interactions energy: -107.742 where: short stacking energy: -54.827 Base-Backbone interact. energy: -1.998 local terms energy: -65.977652 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -101.111146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.111146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.111146 (E_RNA) where: Base-Base interactions energy: -32.866 where: short stacking energy: -32.444 Base-Backbone interact. energy: -0.066 local terms energy: -68.179212 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -120.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.595347 (E_RNA) where: Base-Base interactions energy: -69.099 where: short stacking energy: -31.977 Base-Backbone interact. energy: 3.629 local terms energy: -55.124682 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -88.228776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.228776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.228776 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.258 local terms energy: -53.339094 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -83.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.616529 (E_RNA) where: Base-Base interactions energy: -31.088 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.103 local terms energy: -52.425476 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -225.247892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.247892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.247892 (E_RNA) where: Base-Base interactions energy: -138.914 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.005 local terms energy: -86.329193 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -208.354163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.354163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.354163 (E_RNA) where: Base-Base interactions energy: -137.212 where: short stacking energy: -52.591 Base-Backbone interact. energy: -0.191 local terms energy: -70.951197 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -10.314 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -197.755721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.755721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.755721 (E_RNA) where: Base-Base interactions energy: -116.545 where: short stacking energy: -59.969 Base-Backbone interact. energy: 0.172 local terms energy: -81.382261 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -125.148832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.148832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.148832 (E_RNA) where: Base-Base interactions energy: -48.205 where: short stacking energy: -31.083 Base-Backbone interact. energy: 0.267 local terms energy: -77.210220 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -178.815921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.815921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.815921 (E_RNA) where: Base-Base interactions energy: -112.188 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.791 local terms energy: -65.836702 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -140.308134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.308134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.308134 (E_RNA) where: Base-Base interactions energy: -75.416 where: short stacking energy: -42.046 Base-Backbone interact. energy: -0.356 local terms energy: -64.536524 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -7.318 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -95.942363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.942363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.942363 (E_RNA) where: Base-Base interactions energy: -35.708 where: short stacking energy: -35.708 Base-Backbone interact. energy: -0.154 local terms energy: -60.080076 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -6.485 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -84.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.094021 (E_RNA) where: Base-Base interactions energy: -32.159 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.229 local terms energy: -51.705229 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -1.624 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -82.313151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.313151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.313151 (E_RNA) where: Base-Base interactions energy: -29.951 where: short stacking energy: -29.951 Base-Backbone interact. energy: -1.107 local terms energy: -51.255431 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -3.826 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: 16 Temperature: 1.350000 Total energy: -94.979713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.979713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.979713 (E_RNA) where: Base-Base interactions energy: -41.403 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.335 local terms energy: -53.242626 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.944 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: 17 Temperature: 0.900000 Total energy: -225.348247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.348247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.348247 (E_RNA) where: Base-Base interactions energy: -132.531 where: short stacking energy: -75.384 Base-Backbone interact. energy: -0.017 local terms energy: -92.800168 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.890 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: 17 Temperature: 0.950000 Total energy: -213.699117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.699117 (E_RNA) where: Base-Base interactions energy: -126.728 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.759 local terms energy: -86.212039 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -206.340034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.340034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.340034 (E_RNA) where: Base-Base interactions energy: -135.727 where: short stacking energy: -49.677 Base-Backbone interact. energy: 0.133 local terms energy: -70.746632 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -10.892 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: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -198.785476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.785476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.785476 (E_RNA) where: Base-Base interactions energy: -120.315 where: short stacking energy: -59.177 Base-Backbone interact. energy: -0.184 local terms energy: -78.286368 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -119.605341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.605341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.605341 (E_RNA) where: Base-Base interactions energy: -57.005 where: short stacking energy: -31.623 Base-Backbone interact. energy: -0.214 local terms energy: -62.386404 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -3.044 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -171.746696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.746696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.746696 (E_RNA) where: Base-Base interactions energy: -110.317 where: short stacking energy: -63.745 Base-Backbone interact. energy: -0.469 local terms energy: -60.961334 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -136.596723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.596723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.596723 (E_RNA) where: Base-Base interactions energy: -74.845 where: short stacking energy: -39.768 Base-Backbone interact. energy: -0.716 local terms energy: -61.035855 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -92.072360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.072360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.072360 (E_RNA) where: Base-Base interactions energy: -26.109 where: short stacking energy: -21.155 Base-Backbone interact. energy: -0.414 local terms energy: -65.549684 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -98.762820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.762820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.762820 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -35.582 Base-Backbone interact. energy: -0.167 local terms energy: -61.882570 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -85.923982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.923982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.923982 (E_RNA) where: Base-Base interactions energy: -31.344 where: short stacking energy: -21.018 Base-Backbone interact. energy: -0.307 local terms energy: -54.273251 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -232.132718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.132718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.132718 (E_RNA) where: Base-Base interactions energy: -143.317 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.041 local terms energy: -88.775410 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -211.965760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.965760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.965760 (E_RNA) where: Base-Base interactions energy: -141.400 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.938 local terms energy: -69.627710 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -222.439190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.439190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.439190 (E_RNA) where: Base-Base interactions energy: -138.316 where: short stacking energy: -58.180 Base-Backbone interact. energy: -0.155 local terms energy: -83.968210 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.930 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -216.542170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.542170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.542170 (E_RNA) where: Base-Base interactions energy: -145.726 where: short stacking energy: -63.700 Base-Backbone interact. energy: 0.786 local terms energy: -71.602336 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -172.970821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.970821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.970821 (E_RNA) where: Base-Base interactions energy: -104.490 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.005 local terms energy: -68.475070 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -105.077189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.077189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.077189 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.359 local terms energy: -56.694932 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -147.566773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.566773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.566773 (E_RNA) where: Base-Base interactions energy: -92.190 where: short stacking energy: -46.449 Base-Backbone interact. energy: -0.044 local terms energy: -55.332616 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -105.131040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.131040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131040 (E_RNA) where: Base-Base interactions energy: -37.823 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.224 local terms energy: -67.083590 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -87.034900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.034900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.034900 (E_RNA) where: Base-Base interactions energy: -32.988 where: short stacking energy: -18.859 Base-Backbone interact. energy: -0.323 local terms energy: -53.723699 where: bonds (distance) C4'-P energy: -9.194 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -85.928208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.928208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.928208 (E_RNA) where: Base-Base interactions energy: -25.378 where: short stacking energy: -23.264 Base-Backbone interact. energy: -0.075 local terms energy: -60.475766 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: 1.881 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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -220.719115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.719115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.719115 (E_RNA) where: Base-Base interactions energy: -135.497 where: short stacking energy: -71.345 Base-Backbone interact. energy: -0.001 local terms energy: -85.221047 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -199.873829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.873829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.873829 (E_RNA) where: Base-Base interactions energy: -119.487 where: short stacking energy: -58.556 Base-Backbone interact. energy: -1.334 local terms energy: -79.052768 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -9.352 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -190.435740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.435740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.435740 (E_RNA) where: Base-Base interactions energy: -110.435 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.053 local terms energy: -79.948032 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -16.461 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -194.001379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.001379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.001379 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.088 local terms energy: -68.907594 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -170.016509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.016509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.016509 (E_RNA) where: Base-Base interactions energy: -104.943 where: short stacking energy: -54.319 Base-Backbone interact. energy: -0.803 local terms energy: -64.269994 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -7.136 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -11.259 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: 19 Temperature: 1.150000 Total energy: -127.197883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.197883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.197883 (E_RNA) where: Base-Base interactions energy: -71.058 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.490 local terms energy: -55.650414 where: bonds (distance) C4'-P energy: -8.901 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -106.196436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.196436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.196436 (E_RNA) where: Base-Base interactions energy: -39.039 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.066 local terms energy: -67.091305 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -96.230290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.230290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.230290 (E_RNA) where: Base-Base interactions energy: -41.232 where: short stacking energy: -24.621 Base-Backbone interact. energy: -0.128 local terms energy: -54.870451 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -95.133849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.133849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.133849 (E_RNA) where: Base-Base interactions energy: -42.298 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.192 local terms energy: -52.643880 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -5.832 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: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -81.486363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.486363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.486363 (E_RNA) where: Base-Base interactions energy: -28.434 where: short stacking energy: -28.434 Base-Backbone interact. energy: -1.442 local terms energy: -51.610377 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -223.033724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.033724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.033724 (E_RNA) where: Base-Base interactions energy: -137.677 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.071 local terms energy: -85.285954 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -212.291468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291468 (E_RNA) where: Base-Base interactions energy: -131.692 where: short stacking energy: -55.830 Base-Backbone interact. energy: -0.306 local terms energy: -80.293017 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -19.196 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -198.275181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.275181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.275181 (E_RNA) where: Base-Base interactions energy: -111.939 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.194 local terms energy: -86.141635 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -17.405 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -166.810165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.810165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.810165 (E_RNA) where: Base-Base interactions energy: -90.737 where: short stacking energy: -54.869 Base-Backbone interact. energy: -0.073 local terms energy: -76.000313 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -168.777379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.777379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.777379 (E_RNA) where: Base-Base interactions energy: -99.299 where: short stacking energy: -47.091 Base-Backbone interact. energy: -0.219 local terms energy: -69.258674 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -13.446 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -139.174677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.174677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.174677 (E_RNA) where: Base-Base interactions energy: -73.619 where: short stacking energy: -46.304 Base-Backbone interact. energy: 2.109 local terms energy: -67.665133 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -104.270666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.270666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.270666 (E_RNA) where: Base-Base interactions energy: -42.840 where: short stacking energy: -24.560 Base-Backbone interact. energy: -1.077 local terms energy: -60.353961 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -3.184 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: 20 Temperature: 1.250000 Total energy: -101.002752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.002752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.002752 (E_RNA) where: Base-Base interactions energy: -47.683 where: short stacking energy: -24.548 Base-Backbone interact. energy: -1.329 local terms energy: -51.990335 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -83.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.582970 (E_RNA) where: Base-Base interactions energy: -34.338 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.885 local terms energy: -48.360556 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -84.640667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.640667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.640667 (E_RNA) where: Base-Base interactions energy: -30.525 where: short stacking energy: -18.586 Base-Backbone interact. energy: -0.184 local terms energy: -53.931331 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -3.316 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: 21 Temperature: 0.900000 Total energy: -221.154906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.154906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.154906 (E_RNA) where: Base-Base interactions energy: -137.528 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.002 local terms energy: -83.624519 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -22.812 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -200.292352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.292352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.292352 (E_RNA) where: Base-Base interactions energy: -119.194 where: short stacking energy: -57.723 Base-Backbone interact. energy: -0.015 local terms energy: -81.082838 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -196.514302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.514302 (E_RNA) where: Base-Base interactions energy: -116.026 where: short stacking energy: -60.779 Base-Backbone interact. energy: -0.456 local terms energy: -80.032295 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -197.299343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.299343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.299343 (E_RNA) where: Base-Base interactions energy: -108.418 where: short stacking energy: -57.593 Base-Backbone interact. energy: -0.250 local terms energy: -88.631526 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -181.228287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.228287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.228287 (E_RNA) where: Base-Base interactions energy: -98.617 where: short stacking energy: -62.976 Base-Backbone interact. energy: 0.949 local terms energy: -83.560523 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -161.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.613301 (E_RNA) where: Base-Base interactions energy: -86.485 where: short stacking energy: -43.291 Base-Backbone interact. energy: -1.321 local terms energy: -73.807755 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -114.944627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.944627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.944627 (E_RNA) where: Base-Base interactions energy: -48.538 where: short stacking energy: -31.668 Base-Backbone interact. energy: -0.042 local terms energy: -66.364295 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -2.852 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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -91.863530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.863530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.863530 (E_RNA) where: Base-Base interactions energy: -38.790 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.035 local terms energy: -53.038913 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -93.943891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.943891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.943891 (E_RNA) where: Base-Base interactions energy: -31.427 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.481 local terms energy: -62.036224 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -3.291 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -94.416373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.416373 (E_RNA) where: Base-Base interactions energy: -43.921 where: short stacking energy: -17.684 Base-Backbone interact. energy: -0.053 local terms energy: -50.442672 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -236.158609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.158609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.158609 (E_RNA) where: Base-Base interactions energy: -155.796 where: short stacking energy: -69.894 Base-Backbone interact. energy: -0.003 local terms energy: -80.359686 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -217.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.534763 (E_RNA) where: Base-Base interactions energy: -134.099 where: short stacking energy: -85.101 Base-Backbone interact. energy: -0.019 local terms energy: -83.416925 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -208.932864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.932864 (E_RNA) where: Base-Base interactions energy: -124.720 where: short stacking energy: -67.849 Base-Backbone interact. energy: -2.414 local terms energy: -81.798704 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -206.599242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.599242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.599242 (E_RNA) where: Base-Base interactions energy: -137.232 where: short stacking energy: -48.966 Base-Backbone interact. energy: 0.232 local terms energy: -69.598584 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -168.572986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.572986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.572986 (E_RNA) where: Base-Base interactions energy: -93.316 where: short stacking energy: -45.170 Base-Backbone interact. energy: 0.768 local terms energy: -76.025301 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -141.321884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.321884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.321884 (E_RNA) where: Base-Base interactions energy: -81.276 where: short stacking energy: -38.352 Base-Backbone interact. energy: -0.159 local terms energy: -59.886952 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -5.378 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -91.100289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.100289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.100289 (E_RNA) where: Base-Base interactions energy: -24.171 where: short stacking energy: -24.171 Base-Backbone interact. energy: -0.307 local terms energy: -66.622588 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -98.113947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.113947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.113947 (E_RNA) where: Base-Base interactions energy: -40.241 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.236 local terms energy: -57.636894 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -94.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.236275 (E_RNA) where: Base-Base interactions energy: -29.779 where: short stacking energy: -16.247 Base-Backbone interact. energy: -0.300 local terms energy: -64.157769 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -78.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.619575 (E_RNA) where: Base-Base interactions energy: -28.028 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.192 local terms energy: -50.399274 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -260.114857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.114857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.114857 (E_RNA) where: Base-Base interactions energy: -175.788 where: short stacking energy: -79.692 Base-Backbone interact. energy: -1.650 local terms energy: -82.676594 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -216.045854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.045854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.045854 (E_RNA) where: Base-Base interactions energy: -130.703 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.205 local terms energy: -85.137710 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -21.972 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -213.870026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.870026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.870026 (E_RNA) where: Base-Base interactions energy: -132.472 where: short stacking energy: -62.740 Base-Backbone interact. energy: 0.003 local terms energy: -81.401720 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -204.133894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133894 (E_RNA) where: Base-Base interactions energy: -132.400 where: short stacking energy: -48.314 Base-Backbone interact. energy: 0.439 local terms energy: -72.172546 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -9.793 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -163.172225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.172225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.172225 (E_RNA) where: Base-Base interactions energy: -88.131 where: short stacking energy: -50.678 Base-Backbone interact. energy: 0.804 local terms energy: -75.844673 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -147.793546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.793546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.793546 (E_RNA) where: Base-Base interactions energy: -75.454 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.037 local terms energy: -72.301808 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -10.608 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -102.927583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.927583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.927583 (E_RNA) where: Base-Base interactions energy: -49.221 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.276 local terms energy: -53.431491 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -0.640 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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -87.096998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.096998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.096998 (E_RNA) where: Base-Base interactions energy: -32.327 where: short stacking energy: -32.327 Base-Backbone interact. energy: -0.145 local terms energy: -54.624995 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -90.834479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.834479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.834479 (E_RNA) where: Base-Base interactions energy: -37.023 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.307 local terms energy: -53.504959 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -82.024037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.024037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.024037 (E_RNA) where: Base-Base interactions energy: -32.499 where: short stacking energy: -28.279 Base-Backbone interact. energy: 0.617 local terms energy: -50.141566 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: 2.595 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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -253.564561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.564561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.564561 (E_RNA) where: Base-Base interactions energy: -168.654 where: short stacking energy: -77.200 Base-Backbone interact. energy: -0.028 local terms energy: -84.882140 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -203.476354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.476354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.476354 (E_RNA) where: Base-Base interactions energy: -123.831 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.007 local terms energy: -79.638086 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -3.920 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -228.574787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.574787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.574787 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -48.644 Base-Backbone interact. energy: -0.397 local terms energy: -73.442371 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -204.914647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.914647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.914647 (E_RNA) where: Base-Base interactions energy: -125.174 where: short stacking energy: -55.103 Base-Backbone interact. energy: -0.002 local terms energy: -79.739190 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -157.906424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.906424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.906424 (E_RNA) where: Base-Base interactions energy: -81.356 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.095 local terms energy: -76.455090 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -140.052243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.052243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.052243 (E_RNA) where: Base-Base interactions energy: -67.590 where: short stacking energy: -43.335 Base-Backbone interact. energy: -0.013 local terms energy: -72.449859 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -104.254245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.254245 (E_RNA) where: Base-Base interactions energy: -44.608 where: short stacking energy: -44.608 Base-Backbone interact. energy: 0.670 local terms energy: -60.316910 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -4.186 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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -85.886365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.886365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.886365 (E_RNA) where: Base-Base interactions energy: -29.276 where: short stacking energy: -19.217 Base-Backbone interact. energy: -0.416 local terms energy: -56.194754 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: 1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -78.189455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.189455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.189455 (E_RNA) where: Base-Base interactions energy: -21.401 where: short stacking energy: -21.401 Base-Backbone interact. energy: 0.778 local terms energy: -57.567122 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -78.293231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.293231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.293231 (E_RNA) where: Base-Base interactions energy: -29.061 where: short stacking energy: -29.049 Base-Backbone interact. energy: 0.106 local terms energy: -49.338111 where: bonds (distance) C4'-P energy: -8.267 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -257.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.907857 (E_RNA) where: Base-Base interactions energy: -167.343 where: short stacking energy: -73.952 Base-Backbone interact. energy: 0.252 local terms energy: -90.816551 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -23.608 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: 25 Temperature: 0.950000 Total energy: -215.077605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.077605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.077605 (E_RNA) where: Base-Base interactions energy: -129.735 where: short stacking energy: -71.865 Base-Backbone interact. energy: -0.093 local terms energy: -85.249663 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -9.774 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -230.542724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.542724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.542724 (E_RNA) where: Base-Base interactions energy: -155.983 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.529 local terms energy: -74.030907 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -197.180860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.180860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.180860 (E_RNA) where: Base-Base interactions energy: -120.300 where: short stacking energy: -63.031 Base-Backbone interact. energy: 0.144 local terms energy: -77.025804 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -149.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.633457 (E_RNA) where: Base-Base interactions energy: -75.507 where: short stacking energy: -36.152 Base-Backbone interact. energy: -0.005 local terms energy: -74.121504 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.691 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: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -111.772543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772543 (E_RNA) where: Base-Base interactions energy: -49.175 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.369 local terms energy: -62.228607 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -96.489293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.489293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.489293 (E_RNA) where: Base-Base interactions energy: -30.989 where: short stacking energy: -29.971 Base-Backbone interact. energy: -0.283 local terms energy: -65.217367 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -90.479456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.479456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.479456 (E_RNA) where: Base-Base interactions energy: -23.633 where: short stacking energy: -18.406 Base-Backbone interact. energy: -0.092 local terms energy: -66.753841 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -1.621 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -104.967016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.967016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.967016 (E_RNA) where: Base-Base interactions energy: -46.934 where: short stacking energy: -46.934 Base-Backbone interact. energy: -0.106 local terms energy: -57.927337 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -90.598737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.598737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.598737 (E_RNA) where: Base-Base interactions energy: -21.980 where: short stacking energy: -17.878 Base-Backbone interact. energy: -0.595 local terms energy: -68.023812 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -255.321211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.321211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.321211 (E_RNA) where: Base-Base interactions energy: -164.698 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.160 local terms energy: -90.463616 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -214.394253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.394253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.394253 (E_RNA) where: Base-Base interactions energy: -122.663 where: short stacking energy: -68.577 Base-Backbone interact. energy: -0.773 local terms energy: -90.958668 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -218.660315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.660315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.660315 (E_RNA) where: Base-Base interactions energy: -138.564 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.028 local terms energy: -80.067739 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -210.859239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.859239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859239 (E_RNA) where: Base-Base interactions energy: -142.627 where: short stacking energy: -44.512 Base-Backbone interact. energy: -0.210 local terms energy: -68.022373 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -6.322 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -159.817327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.817327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.817327 (E_RNA) where: Base-Base interactions energy: -92.741 where: short stacking energy: -47.282 Base-Backbone interact. energy: 0.367 local terms energy: -67.443079 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -133.196364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.196364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.196364 (E_RNA) where: Base-Base interactions energy: -60.180 where: short stacking energy: -34.965 Base-Backbone interact. energy: -0.526 local terms energy: -72.490230 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -6.710 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -92.151898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.151898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.151898 (E_RNA) where: Base-Base interactions energy: -38.379 where: short stacking energy: -23.550 Base-Backbone interact. energy: -0.262 local terms energy: -53.511503 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -91.252096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.252096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.252096 (E_RNA) where: Base-Base interactions energy: -30.946 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.206 local terms energy: -60.100204 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -77.841563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.841563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.841563 (E_RNA) where: Base-Base interactions energy: -19.373 where: short stacking energy: -15.170 Base-Backbone interact. energy: -0.137 local terms energy: -58.331599 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -93.014229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.014229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.014229 (E_RNA) where: Base-Base interactions energy: -31.839 where: short stacking energy: -21.996 Base-Backbone interact. energy: 0.909 local terms energy: -62.084497 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -245.823672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.823672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.823672 (E_RNA) where: Base-Base interactions energy: -158.134 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.035 local terms energy: -87.654633 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -14.923 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -250.025058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.025058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.025058 (E_RNA) where: Base-Base interactions energy: -157.466 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.621 local terms energy: -91.937588 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -200.059563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.059563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.059563 (E_RNA) where: Base-Base interactions energy: -121.420 where: short stacking energy: -53.208 Base-Backbone interact. energy: -0.409 local terms energy: -78.231137 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -15.578 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -206.297324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.297324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.297324 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -54.055 Base-Backbone interact. energy: -0.263 local terms energy: -71.284233 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -13.968 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: 27 Temperature: 1.100000 Total energy: -108.375785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.375785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.375785 (E_RNA) where: Base-Base interactions energy: -33.182 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.054 local terms energy: -75.139760 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -10.225 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: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -139.304538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.304538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.304538 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.196 local terms energy: -65.715406 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -9.186 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -98.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097349 (E_RNA) where: Base-Base interactions energy: -42.880 where: short stacking energy: -42.880 Base-Backbone interact. energy: -0.083 local terms energy: -55.134739 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -96.004208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.004208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.004208 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -30.861 Base-Backbone interact. energy: -0.017 local terms energy: -53.338915 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -8.390 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -116.810422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.810422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.810422 (E_RNA) where: Base-Base interactions energy: -51.066 where: short stacking energy: -25.798 Base-Backbone interact. energy: -0.394 local terms energy: -65.350558 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -77.027111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.027111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.027111 (E_RNA) where: Base-Base interactions energy: -15.490 where: short stacking energy: -13.901 Base-Backbone interact. energy: -0.276 local terms energy: -61.261455 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -259.451785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.451785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.451785 (E_RNA) where: Base-Base interactions energy: -169.860 where: short stacking energy: -85.977 Base-Backbone interact. energy: -2.251 local terms energy: -87.340076 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -25.878 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -248.946511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.946511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.946511 (E_RNA) where: Base-Base interactions energy: -162.132 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.116 local terms energy: -86.698468 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -219.346960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.346960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.346960 (E_RNA) where: Base-Base interactions energy: -135.643 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.011 local terms energy: -83.693177 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -206.284677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.284677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.284677 (E_RNA) where: Base-Base interactions energy: -133.284 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.614 local terms energy: -72.386988 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -139.283143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.283143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.283143 (E_RNA) where: Base-Base interactions energy: -68.765 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.068 local terms energy: -70.449659 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -8.996 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -105.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.725504 (E_RNA) where: Base-Base interactions energy: -44.504 where: short stacking energy: -43.312 Base-Backbone interact. energy: 0.439 local terms energy: -61.660745 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -120.778823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.778823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.778823 (E_RNA) where: Base-Base interactions energy: -51.674 where: short stacking energy: -50.691 Base-Backbone interact. energy: -0.153 local terms energy: -68.951415 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -5.512 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -93.100324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.100324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.100324 (E_RNA) where: Base-Base interactions energy: -35.136 where: short stacking energy: -22.478 Base-Backbone interact. energy: -0.114 local terms energy: -57.850364 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -111.532867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.532867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.532867 (E_RNA) where: Base-Base interactions energy: -53.387 where: short stacking energy: -27.489 Base-Backbone interact. energy: -0.726 local terms energy: -57.420059 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -82.095185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.095185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.095185 (E_RNA) where: Base-Base interactions energy: -27.164 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.243 local terms energy: -54.687856 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -258.809270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.809270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.809270 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.028 local terms energy: -90.173995 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -218.741215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.741215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.741215 (E_RNA) where: Base-Base interactions energy: -128.233 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.009 local terms energy: -90.499845 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -243.716871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.716871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.716871 (E_RNA) where: Base-Base interactions energy: -157.554 where: short stacking energy: -70.275 Base-Backbone interact. energy: 0.155 local terms energy: -86.317584 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -208.698586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.698586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.698586 (E_RNA) where: Base-Base interactions energy: -128.996 where: short stacking energy: -53.738 Base-Backbone interact. energy: -0.496 local terms energy: -79.206192 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -13.480 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -176.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.509885 (E_RNA) where: Base-Base interactions energy: -100.276 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.122 local terms energy: -76.111094 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -98.414889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.414889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.414889 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.132 local terms energy: -69.594525 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -103.606198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.606198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.606198 (E_RNA) where: Base-Base interactions energy: -56.515 where: short stacking energy: -36.196 Base-Backbone interact. energy: -0.015 local terms energy: -47.075893 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -10.504 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -102.169807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.169807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.169807 (E_RNA) where: Base-Base interactions energy: -40.298 where: short stacking energy: -24.724 Base-Backbone interact. energy: 2.009 local terms energy: -63.881134 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: 0.157 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -92.330012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.330012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.330012 (E_RNA) where: Base-Base interactions energy: -51.118 where: short stacking energy: -32.636 Base-Backbone interact. energy: -0.343 local terms energy: -40.868674 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -5.363 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -95.860162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.860162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.860162 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -30.376 Base-Backbone interact. energy: -0.406 local terms energy: -58.203021 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -11.531 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -221.203654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.203654 (E_RNA) where: Base-Base interactions energy: -132.269 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.100 local terms energy: -88.834527 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -253.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.259286 (E_RNA) where: Base-Base interactions energy: -174.742 where: short stacking energy: -71.442 Base-Backbone interact. energy: -1.068 local terms energy: -77.449677 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -256.250971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.250971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.250971 (E_RNA) where: Base-Base interactions energy: -167.687 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.298 local terms energy: -88.266471 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -217.316808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.316808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.316808 (E_RNA) where: Base-Base interactions energy: -141.805 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.399 local terms energy: -75.113304 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -171.179682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.179682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.179682 (E_RNA) where: Base-Base interactions energy: -107.940 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.122 local terms energy: -63.117477 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -15.683 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: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -104.959898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.959898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.959898 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -34.342 Base-Backbone interact. energy: -0.137 local terms energy: -65.180089 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -6.464 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -108.320689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.320689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.320689 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -42.465 Base-Backbone interact. energy: 0.181 local terms energy: -62.581381 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -91.759289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.759289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.759289 (E_RNA) where: Base-Base interactions energy: -21.231 where: short stacking energy: -21.231 Base-Backbone interact. energy: -0.051 local terms energy: -70.476590 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -6.561 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: 30 Temperature: 1.300000 Total energy: -90.202673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.202673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.202673 (E_RNA) where: Base-Base interactions energy: -41.341 where: short stacking energy: -25.125 Base-Backbone interact. energy: -0.516 local terms energy: -48.345760 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -5.240 flat angles P-C4'-P energy: -9.958 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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -86.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.079017 (E_RNA) where: Base-Base interactions energy: -30.582 where: short stacking energy: -29.630 Base-Backbone interact. energy: 1.007 local terms energy: -56.503947 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -2.164 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -219.275065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.275065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.275065 (E_RNA) where: Base-Base interactions energy: -131.404 where: short stacking energy: -73.870 Base-Backbone interact. energy: 0.435 local terms energy: -88.306024 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -20.561 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -248.278161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.278161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.278161 (E_RNA) where: Base-Base interactions energy: -161.713 where: short stacking energy: -76.639 Base-Backbone interact. energy: -0.029 local terms energy: -86.536184 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -246.304930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.304930 (E_RNA) where: Base-Base interactions energy: -162.420 where: short stacking energy: -71.985 Base-Backbone interact. energy: 0.962 local terms energy: -84.847292 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -204.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.877948 (E_RNA) where: Base-Base interactions energy: -129.869 where: short stacking energy: -49.312 Base-Backbone interact. energy: -1.282 local terms energy: -73.726779 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -163.176858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.176858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.176858 (E_RNA) where: Base-Base interactions energy: -92.840 where: short stacking energy: -42.561 Base-Backbone interact. energy: -0.104 local terms energy: -70.232866 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -116.063023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.063023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.063023 (E_RNA) where: Base-Base interactions energy: -56.855 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.284 local terms energy: -58.924471 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -104.564255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.564255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.564255 (E_RNA) where: Base-Base interactions energy: -40.514 where: short stacking energy: -41.614 Base-Backbone interact. energy: -0.032 local terms energy: -64.018343 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -114.764098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.764098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.764098 (E_RNA) where: Base-Base interactions energy: -48.767 where: short stacking energy: -23.599 Base-Backbone interact. energy: -0.256 local terms energy: -65.741184 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -85.257622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.257622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.257622 (E_RNA) where: Base-Base interactions energy: -26.259 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.254 local terms energy: -58.744158 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -2.055 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -84.282444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.282444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.282444 (E_RNA) where: Base-Base interactions energy: -25.958 where: short stacking energy: -18.119 Base-Backbone interact. energy: -0.340 local terms energy: -57.983612 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -247.858223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.858223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.858223 (E_RNA) where: Base-Base interactions energy: -163.680 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.017 local terms energy: -84.161563 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -224.700721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.700721 (E_RNA) where: Base-Base interactions energy: -138.633 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.048 local terms energy: -86.019244 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -20.773 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -245.055552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.055552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.055552 (E_RNA) where: Base-Base interactions energy: -161.643 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.274 local terms energy: -83.138676 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -211.783743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.783743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.783743 (E_RNA) where: Base-Base interactions energy: -142.364 where: short stacking energy: -50.868 Base-Backbone interact. energy: -0.311 local terms energy: -69.108334 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -177.754843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.754843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.754843 (E_RNA) where: Base-Base interactions energy: -116.633 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.049 local terms energy: -61.073136 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -124.875257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.875257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.875257 (E_RNA) where: Base-Base interactions energy: -56.683 where: short stacking energy: -39.203 Base-Backbone interact. energy: 0.739 local terms energy: -68.931574 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -8.372 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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -125.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.307845 (E_RNA) where: Base-Base interactions energy: -67.540 where: short stacking energy: -35.278 Base-Backbone interact. energy: 0.505 local terms energy: -58.272500 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -92.865121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.865121 (E_RNA) where: Base-Base interactions energy: -34.350 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.043 local terms energy: -58.471437 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -88.155119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.155119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.155119 (E_RNA) where: Base-Base interactions energy: -37.843 where: short stacking energy: -20.164 Base-Backbone interact. energy: -0.209 local terms energy: -50.102371 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -0.808 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -86.585875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.585875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.585875 (E_RNA) where: Base-Base interactions energy: -33.963 where: short stacking energy: -30.117 Base-Backbone interact. energy: -0.153 local terms energy: -52.469208 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -252.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.508968 (E_RNA) where: Base-Base interactions energy: -167.857 where: short stacking energy: -71.906 Base-Backbone interact. energy: -0.080 local terms energy: -84.572519 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -256.068510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.068510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.068510 (E_RNA) where: Base-Base interactions energy: -167.874 where: short stacking energy: -82.634 Base-Backbone interact. energy: -1.017 local terms energy: -87.177386 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -210.837368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.837368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.837368 (E_RNA) where: Base-Base interactions energy: -128.287 where: short stacking energy: -71.447 Base-Backbone interact. energy: 0.161 local terms energy: -82.711807 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -221.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.084137 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.238 local terms energy: -76.128671 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -191.173644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.173644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.173644 (E_RNA) where: Base-Base interactions energy: -112.554 where: short stacking energy: -53.446 Base-Backbone interact. energy: -0.738 local terms energy: -77.882201 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -136.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.708323 (E_RNA) where: Base-Base interactions energy: -71.791 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.299 local terms energy: -64.618238 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -98.885024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.885024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.885024 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -26.772 Base-Backbone interact. energy: 1.660 local terms energy: -54.978393 where: bonds (distance) C4'-P energy: -8.151 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -91.875699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.875699 (E_RNA) where: Base-Base interactions energy: -42.226 where: short stacking energy: -32.928 Base-Backbone interact. energy: -0.363 local terms energy: -49.286767 where: bonds (distance) C4'-P energy: -5.052 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: 0.407 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -93.951796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951796 (E_RNA) where: Base-Base interactions energy: -31.473 where: short stacking energy: -29.780 Base-Backbone interact. energy: 0.196 local terms energy: -62.674855 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -85.195647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.195647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.195647 (E_RNA) where: Base-Base interactions energy: -32.442 where: short stacking energy: -17.063 Base-Backbone interact. energy: -0.212 local terms energy: -52.541629 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -7.055 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -259.901704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.901704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.901704 (E_RNA) where: Base-Base interactions energy: -172.938 where: short stacking energy: -76.087 Base-Backbone interact. energy: 2.306 local terms energy: -89.270581 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -16.147 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: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -244.624264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.624264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.624264 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.100 local terms energy: -87.366399 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -234.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.562935 (E_RNA) where: Base-Base interactions energy: -156.163 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.311 local terms energy: -78.089075 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -202.138018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.138018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.138018 (E_RNA) where: Base-Base interactions energy: -124.592 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.225 local terms energy: -77.320833 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -178.142667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.142667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.142667 (E_RNA) where: Base-Base interactions energy: -110.650 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.011 local terms energy: -67.481481 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -17.500 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -107.825327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.825327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.825327 (E_RNA) where: Base-Base interactions energy: -43.436 where: short stacking energy: -39.560 Base-Backbone interact. energy: 0.388 local terms energy: -64.777519 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -112.372698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.372698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.372698 (E_RNA) where: Base-Base interactions energy: -46.492 where: short stacking energy: -30.555 Base-Backbone interact. energy: -0.308 local terms energy: -65.572578 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -118.756614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.756614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.756614 (E_RNA) where: Base-Base interactions energy: -58.426 where: short stacking energy: -34.947 Base-Backbone interact. energy: -0.127 local terms energy: -60.203933 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -84.088540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.088540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.088540 (E_RNA) where: Base-Base interactions energy: -25.037 where: short stacking energy: -21.783 Base-Backbone interact. energy: -0.454 local terms energy: -58.597842 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -100.471731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.471731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.471731 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -30.226 Base-Backbone interact. energy: 1.542 local terms energy: -54.219681 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -262.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847304 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -75.197 Base-Backbone interact. energy: -0.226 local terms energy: -93.759055 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -245.182655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.182655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.182655 (E_RNA) where: Base-Base interactions energy: -167.400 where: short stacking energy: -72.219 Base-Backbone interact. energy: -0.002 local terms energy: -77.779843 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -234.447587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.447587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.447587 (E_RNA) where: Base-Base interactions energy: -154.495 where: short stacking energy: -67.896 Base-Backbone interact. energy: -0.317 local terms energy: -79.634725 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -208.088651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.088651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.088651 (E_RNA) where: Base-Base interactions energy: -127.418 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.351 local terms energy: -80.319374 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -176.985347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.985347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.985347 (E_RNA) where: Base-Base interactions energy: -103.376 where: short stacking energy: -50.603 Base-Backbone interact. energy: -1.884 local terms energy: -71.725171 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -11.087 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -120.281889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.281889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.281889 (E_RNA) where: Base-Base interactions energy: -60.383 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.266 local terms energy: -59.633022 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -4.566 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -122.615667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.615667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.615667 (E_RNA) where: Base-Base interactions energy: -58.103 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.409 local terms energy: -64.103951 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -117.081406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.081406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.081406 (E_RNA) where: Base-Base interactions energy: -52.655 where: short stacking energy: -30.567 Base-Backbone interact. energy: -0.283 local terms energy: -64.142835 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -98.575802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.575802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.575802 (E_RNA) where: Base-Base interactions energy: -37.604 where: short stacking energy: -21.833 Base-Backbone interact. energy: -0.176 local terms energy: -60.796671 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -82.568286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.568286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.568286 (E_RNA) where: Base-Base interactions energy: -32.555 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.157 local terms energy: -49.856306 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -256.519221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.519221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.519221 (E_RNA) where: Base-Base interactions energy: -170.360 where: short stacking energy: -75.202 Base-Backbone interact. energy: -0.946 local terms energy: -85.213171 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -21.197 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -263.776079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.776079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.776079 (E_RNA) where: Base-Base interactions energy: -173.507 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.011 local terms energy: -90.258117 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -209.838776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.838776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.838776 (E_RNA) where: Base-Base interactions energy: -125.679 where: short stacking energy: -58.096 Base-Backbone interact. energy: -0.031 local terms energy: -84.128758 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -15.212 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -218.928718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.928718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.928718 (E_RNA) where: Base-Base interactions energy: -138.377 where: short stacking energy: -59.895 Base-Backbone interact. energy: -0.083 local terms energy: -80.469636 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -183.164200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.164200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.164200 (E_RNA) where: Base-Base interactions energy: -102.920 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.992 local terms energy: -79.252532 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -110.114435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.114435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.114435 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -51.707 Base-Backbone interact. energy: -0.010 local terms energy: -58.397139 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -8.570 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -114.610532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.610532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.610532 (E_RNA) where: Base-Base interactions energy: -59.185 where: short stacking energy: -35.384 Base-Backbone interact. energy: -0.431 local terms energy: -54.993718 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -97.647924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.647924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.647924 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.327 local terms energy: -57.190570 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -7.517 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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -84.408012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.408012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.408012 (E_RNA) where: Base-Base interactions energy: -32.471 where: short stacking energy: -24.521 Base-Backbone interact. energy: -0.111 local terms energy: -51.826476 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: 0.217 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -81.874752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.874752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.874752 (E_RNA) where: Base-Base interactions energy: -32.928 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.188 local terms energy: -48.758586 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -10.250 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: 0.429 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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -263.802127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.802127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.802127 (E_RNA) where: Base-Base interactions energy: -174.593 where: short stacking energy: -78.865 Base-Backbone interact. energy: -2.259 local terms energy: -86.949537 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -260.237029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.237029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.237029 (E_RNA) where: Base-Base interactions energy: -164.522 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.006 local terms energy: -95.709079 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -186.797250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.797250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.797250 (E_RNA) where: Base-Base interactions energy: -116.417 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.027 local terms energy: -70.353305 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -179.422460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.422460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.422460 (E_RNA) where: Base-Base interactions energy: -108.675 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.365 local terms energy: -70.381649 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -209.699160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.699160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699160 (E_RNA) where: Base-Base interactions energy: -137.221 where: short stacking energy: -55.943 Base-Backbone interact. energy: -0.150 local terms energy: -72.328122 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -116.286190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.286190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.286190 (E_RNA) where: Base-Base interactions energy: -50.633 where: short stacking energy: -29.125 Base-Backbone interact. energy: -1.196 local terms energy: -64.457062 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -4.500 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -104.175031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.175031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.175031 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.361 local terms energy: -66.670907 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -14.116 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -92.497252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.497252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.497252 (E_RNA) where: Base-Base interactions energy: -36.287 where: short stacking energy: -29.122 Base-Backbone interact. energy: -0.046 local terms energy: -56.163906 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -0.110 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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -91.101895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.101895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.101895 (E_RNA) where: Base-Base interactions energy: -29.887 where: short stacking energy: -21.763 Base-Backbone interact. energy: -0.955 local terms energy: -60.259521 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: 0.747 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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -124.198908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.198908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.198908 (E_RNA) where: Base-Base interactions energy: -64.822 where: short stacking energy: -40.310 Base-Backbone interact. energy: 1.192 local terms energy: -60.568571 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -250.972225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.972225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.972225 (E_RNA) where: Base-Base interactions energy: -163.856 where: short stacking energy: -66.661 Base-Backbone interact. energy: -1.394 local terms energy: -85.722468 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -254.132250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.132250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132250 (E_RNA) where: Base-Base interactions energy: -168.787 where: short stacking energy: -83.275 Base-Backbone interact. energy: -0.158 local terms energy: -85.186785 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -197.105061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.105061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.105061 (E_RNA) where: Base-Base interactions energy: -127.691 where: short stacking energy: -59.355 Base-Backbone interact. energy: -0.359 local terms energy: -69.055591 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -8.097 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -158.765826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.765826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.765826 (E_RNA) where: Base-Base interactions energy: -76.579 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.079 local terms energy: -82.107146 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -215.759244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.759244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.759244 (E_RNA) where: Base-Base interactions energy: -144.644 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.377 local terms energy: -70.738649 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -104.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377375 (E_RNA) where: Base-Base interactions energy: -33.819 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.206 local terms energy: -70.352889 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -9.004 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: 38 Temperature: 1.200000 Total energy: -102.372657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.372657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.372657 (E_RNA) where: Base-Base interactions energy: -32.614 where: short stacking energy: -27.942 Base-Backbone interact. energy: -0.116 local terms energy: -69.642274 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -82.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.680555 (E_RNA) where: Base-Base interactions energy: -28.959 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.963 local terms energy: -52.758572 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -8.884 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -123.166499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.166499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.166499 (E_RNA) where: Base-Base interactions energy: -59.593 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.389 local terms energy: -63.184447 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -85.912703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.912703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.912703 (E_RNA) where: Base-Base interactions energy: -26.240 where: short stacking energy: -21.952 Base-Backbone interact. energy: -0.151 local terms energy: -59.522287 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -268.014745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.014745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.014745 (E_RNA) where: Base-Base interactions energy: -171.108 where: short stacking energy: -79.636 Base-Backbone interact. energy: -1.223 local terms energy: -95.684144 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -251.461683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.461683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.461683 (E_RNA) where: Base-Base interactions energy: -163.182 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.147 local terms energy: -88.133327 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -27.235 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -200.756720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.756720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.756720 (E_RNA) where: Base-Base interactions energy: -123.721 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.453 local terms energy: -76.582635 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -210.391564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.391564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.391564 (E_RNA) where: Base-Base interactions energy: -138.235 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.729 local terms energy: -71.427528 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -145.170412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.170412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.170412 (E_RNA) where: Base-Base interactions energy: -75.971 where: short stacking energy: -43.897 Base-Backbone interact. energy: 0.147 local terms energy: -69.346276 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -102.176289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.176289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.176289 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -34.287 Base-Backbone interact. energy: -0.054 local terms energy: -58.829157 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -2.044 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -110.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.555410 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -35.849 Base-Backbone interact. energy: 1.061 local terms energy: -66.824492 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -112.124576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.124576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.124576 (E_RNA) where: Base-Base interactions energy: -52.939 where: short stacking energy: -30.798 Base-Backbone interact. energy: 0.258 local terms energy: -59.443632 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -91.422995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.422995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.422995 (E_RNA) where: Base-Base interactions energy: -32.199 where: short stacking energy: -32.199 Base-Backbone interact. energy: -0.289 local terms energy: -58.935731 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -84.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.469558 (E_RNA) where: Base-Base interactions energy: -31.192 where: short stacking energy: -26.852 Base-Backbone interact. energy: -0.389 local terms energy: -52.887896 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -267.038265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.038265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.038265 (E_RNA) where: Base-Base interactions energy: -167.292 where: short stacking energy: -81.072 Base-Backbone interact. energy: -0.381 local terms energy: -99.365615 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -25.076 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: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -233.554025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.554025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.554025 (E_RNA) where: Base-Base interactions energy: -160.303 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.092 local terms energy: -73.159363 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -19.758 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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -216.665525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.665525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.665525 (E_RNA) where: Base-Base interactions energy: -141.204 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.159 local terms energy: -75.302052 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -14.313 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -187.144280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.144280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.144280 (E_RNA) where: Base-Base interactions energy: -115.108 where: short stacking energy: -57.215 Base-Backbone interact. energy: 0.479 local terms energy: -72.515446 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -13.410 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -154.873432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.873432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.873432 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -42.721 Base-Backbone interact. energy: -0.337 local terms energy: -66.897347 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -98.730032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.730032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.730032 (E_RNA) where: Base-Base interactions energy: -37.021 where: short stacking energy: -24.587 Base-Backbone interact. energy: -0.523 local terms energy: -61.185288 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: 0.819 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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -111.897233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.897233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.897233 (E_RNA) where: Base-Base interactions energy: -55.010 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.372 local terms energy: -56.515060 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -95.777915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.777915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.777915 (E_RNA) where: Base-Base interactions energy: -29.773 where: short stacking energy: -30.887 Base-Backbone interact. energy: -0.250 local terms energy: -65.755368 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -14.673 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -109.747997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.747997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.747997 (E_RNA) where: Base-Base interactions energy: -53.767 where: short stacking energy: -27.891 Base-Backbone interact. energy: -0.260 local terms energy: -55.721482 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: 0.730 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -107.091596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.091596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.091596 (E_RNA) where: Base-Base interactions energy: -44.738 where: short stacking energy: -26.899 Base-Backbone interact. energy: -0.122 local terms energy: -62.231932 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -255.873886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.873886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.873886 (E_RNA) where: Base-Base interactions energy: -161.139 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.182 local terms energy: -94.552724 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -250.928974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.928974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.928974 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -65.861 Base-Backbone interact. energy: -1.631 local terms energy: -83.692102 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -226.778409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.778409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.778409 (E_RNA) where: Base-Base interactions energy: -150.878 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.364 local terms energy: -75.536229 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -179.377030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.377030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.377030 (E_RNA) where: Base-Base interactions energy: -103.864 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.288 local terms energy: -75.225160 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -15.875 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -145.910395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.910395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.910395 (E_RNA) where: Base-Base interactions energy: -73.854 where: short stacking energy: -47.052 Base-Backbone interact. energy: -0.070 local terms energy: -71.986190 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -102.378621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.378621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378621 (E_RNA) where: Base-Base interactions energy: -43.845 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.847 local terms energy: -57.687202 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -99.942239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.942239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.942239 (E_RNA) where: Base-Base interactions energy: -31.641 where: short stacking energy: -26.032 Base-Backbone interact. energy: -1.619 local terms energy: -66.681993 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -8.395 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -104.096543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.096543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096543 (E_RNA) where: Base-Base interactions energy: -62.914 where: short stacking energy: -24.110 Base-Backbone interact. energy: -0.383 local terms energy: -40.799486 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: 5.460 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -105.132842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132842 (E_RNA) where: Base-Base interactions energy: -53.714 where: short stacking energy: -26.501 Base-Backbone interact. energy: -0.554 local terms energy: -50.865612 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -81.579871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.579871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.579871 (E_RNA) where: Base-Base interactions energy: -35.184 where: short stacking energy: -14.979 Base-Backbone interact. energy: -0.234 local terms energy: -46.161474 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -1.354 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -265.239342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.239342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.239342 (E_RNA) where: Base-Base interactions energy: -174.912 where: short stacking energy: -80.862 Base-Backbone interact. energy: -1.301 local terms energy: -89.026139 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -256.646162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.646162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.646162 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -76.136 Base-Backbone interact. energy: -1.401 local terms energy: -91.982368 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -25.680 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -219.670530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.670530 (E_RNA) where: Base-Base interactions energy: -143.936 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.446 local terms energy: -75.288557 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -13.687 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -184.155900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.155900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.155900 (E_RNA) where: Base-Base interactions energy: -107.202 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.413 local terms energy: -76.541038 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -153.835723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.835723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.835723 (E_RNA) where: Base-Base interactions energy: -82.316 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.114 local terms energy: -71.406112 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -104.588625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.588625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.588625 (E_RNA) where: Base-Base interactions energy: -37.271 where: short stacking energy: -31.802 Base-Backbone interact. energy: -0.032 local terms energy: -67.285028 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -8.784 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -120.297261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.297261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.297261 (E_RNA) where: Base-Base interactions energy: -62.964 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.130 local terms energy: -57.202625 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -91.480004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.480004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.480004 (E_RNA) where: Base-Base interactions energy: -26.850 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.398 local terms energy: -64.231606 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -84.964984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.964984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.964984 (E_RNA) where: Base-Base interactions energy: -30.172 where: short stacking energy: -30.172 Base-Backbone interact. energy: 4.356 local terms energy: -59.148746 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -4.585 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -95.800131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.800131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.800131 (E_RNA) where: Base-Base interactions energy: -34.753 where: short stacking energy: -30.033 Base-Backbone interact. energy: 1.484 local terms energy: -62.531745 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -5.136 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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -263.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.686087 (E_RNA) where: Base-Base interactions energy: -173.500 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.120 local terms energy: -90.066763 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -22.960 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -250.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.521819 (E_RNA) where: Base-Base interactions energy: -155.375 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.563 local terms energy: -94.583560 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -217.713008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.713008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.713008 (E_RNA) where: Base-Base interactions energy: -134.940 where: short stacking energy: -56.862 Base-Backbone interact. energy: 0.236 local terms energy: -83.009018 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -193.471725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.471725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.471725 (E_RNA) where: Base-Base interactions energy: -119.161 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.163 local terms energy: -74.147109 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -158.195643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.195643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.195643 (E_RNA) where: Base-Base interactions energy: -91.493 where: short stacking energy: -47.381 Base-Backbone interact. energy: 0.452 local terms energy: -67.154663 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -134.334389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.334389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.334389 (E_RNA) where: Base-Base interactions energy: -67.567 where: short stacking energy: -41.185 Base-Backbone interact. energy: -0.692 local terms energy: -66.075335 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -6.392 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -110.670498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.670498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.670498 (E_RNA) where: Base-Base interactions energy: -45.326 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.042 local terms energy: -65.302450 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -8.440 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: 43 Temperature: 1.250000 Total energy: -100.214598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.214598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.214598 (E_RNA) where: Base-Base interactions energy: -56.296 where: short stacking energy: -29.377 Base-Backbone interact. energy: -0.725 local terms energy: -43.193624 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: 1.319 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -89.637825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.637825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.637825 (E_RNA) where: Base-Base interactions energy: -40.783 where: short stacking energy: -26.398 Base-Backbone interact. energy: -0.035 local terms energy: -48.819824 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -84.154297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.154297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.154297 (E_RNA) where: Base-Base interactions energy: -25.978 where: short stacking energy: -24.061 Base-Backbone interact. energy: -0.202 local terms energy: -57.973974 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -0.171 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -259.403457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.403457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.403457 (E_RNA) where: Base-Base interactions energy: -168.519 where: short stacking energy: -76.382 Base-Backbone interact. energy: -1.904 local terms energy: -88.980948 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -242.452214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.452214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.452214 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -74.513 Base-Backbone interact. energy: 0.944 local terms energy: -83.003032 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -212.178173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.178173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.178173 (E_RNA) where: Base-Base interactions energy: -141.967 where: short stacking energy: -58.443 Base-Backbone interact. energy: 2.917 local terms energy: -73.127986 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -207.071697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.071697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.071697 (E_RNA) where: Base-Base interactions energy: -133.602 where: short stacking energy: -48.099 Base-Backbone interact. energy: -0.104 local terms energy: -73.366336 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -11.086 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -166.419409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.419409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.419409 (E_RNA) where: Base-Base interactions energy: -107.191 where: short stacking energy: -39.999 Base-Backbone interact. energy: -0.671 local terms energy: -58.557024 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -3.067 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -137.362183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.362183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.362183 (E_RNA) where: Base-Base interactions energy: -73.139 where: short stacking energy: -29.879 Base-Backbone interact. energy: -0.971 local terms energy: -63.252545 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -109.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.445028 (E_RNA) where: Base-Base interactions energy: -44.502 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.423 local terms energy: -64.519347 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -98.440928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.440928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.440928 (E_RNA) where: Base-Base interactions energy: -37.014 where: short stacking energy: -22.983 Base-Backbone interact. energy: 1.244 local terms energy: -62.670935 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -0.821 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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -81.799144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.799144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.799144 (E_RNA) where: Base-Base interactions energy: -28.973 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.206 local terms energy: -52.620175 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: 5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -91.205589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.205589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.205589 (E_RNA) where: Base-Base interactions energy: -37.049 where: short stacking energy: -20.631 Base-Backbone interact. energy: 0.935 local terms energy: -55.091605 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -6.715 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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -266.817403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.817403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.817403 (E_RNA) where: Base-Base interactions energy: -172.036 where: short stacking energy: -75.295 Base-Backbone interact. energy: -2.531 local terms energy: -92.249669 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -229.849789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849789 (E_RNA) where: Base-Base interactions energy: -143.020 where: short stacking energy: -64.078 Base-Backbone interact. energy: -1.591 local terms energy: -85.238740 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -255.799000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.799000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.799000 (E_RNA) where: Base-Base interactions energy: -171.263 where: short stacking energy: -77.738 Base-Backbone interact. energy: -2.428 local terms energy: -82.108263 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -209.368075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.368075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.368075 (E_RNA) where: Base-Base interactions energy: -136.134 where: short stacking energy: -44.549 Base-Backbone interact. energy: -0.426 local terms energy: -72.807901 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -8.855 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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -160.499541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.499541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.499541 (E_RNA) where: Base-Base interactions energy: -105.012 where: short stacking energy: -44.779 Base-Backbone interact. energy: -0.364 local terms energy: -55.123532 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -154.631938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.631938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.631938 (E_RNA) where: Base-Base interactions energy: -87.586 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.089 local terms energy: -66.956638 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -93.702730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.702730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.702730 (E_RNA) where: Base-Base interactions energy: -33.197 where: short stacking energy: -33.158 Base-Backbone interact. energy: -0.016 local terms energy: -60.490074 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -93.424860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.424860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.424860 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -23.907 Base-Backbone interact. energy: 1.295 local terms energy: -54.516290 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -99.983419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.983419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.983419 (E_RNA) where: Base-Base interactions energy: -37.280 where: short stacking energy: -37.091 Base-Backbone interact. energy: -0.733 local terms energy: -61.970003 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -6.053 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -86.016868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.016868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.016868 (E_RNA) where: Base-Base interactions energy: -28.730 where: short stacking energy: -24.395 Base-Backbone interact. energy: -0.980 local terms energy: -56.306866 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -247.816682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.816682 (E_RNA) where: Base-Base interactions energy: -156.536 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.702 local terms energy: -90.578245 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -21.577 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -239.755913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.755913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.755913 (E_RNA) where: Base-Base interactions energy: -152.238 where: short stacking energy: -68.687 Base-Backbone interact. energy: -0.050 local terms energy: -87.468607 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -249.074586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.074586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.074586 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -72.275 Base-Backbone interact. energy: 0.603 local terms energy: -85.475236 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -21.682 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -190.173620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.173620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.173620 (E_RNA) where: Base-Base interactions energy: -114.481 where: short stacking energy: -48.380 Base-Backbone interact. energy: -0.469 local terms energy: -75.224022 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -12.703 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -174.524703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.524703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.524703 (E_RNA) where: Base-Base interactions energy: -115.955 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.303 local terms energy: -58.266569 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -4.069 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -133.848652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.848652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.848652 (E_RNA) where: Base-Base interactions energy: -64.925 where: short stacking energy: -34.465 Base-Backbone interact. energy: -1.564 local terms energy: -67.359809 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -89.197425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.197425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.197425 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.433 local terms energy: -60.242687 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -91.370924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.370924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.370924 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -34.271 Base-Backbone interact. energy: -0.829 local terms energy: -55.455556 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -10.573 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -86.823658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.823658 (E_RNA) where: Base-Base interactions energy: -29.393 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.657 local terms energy: -56.773909 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -83.233098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.233098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.233098 (E_RNA) where: Base-Base interactions energy: -27.843 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.159 local terms energy: -55.231006 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -2.352 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -248.686637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.686637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.686637 (E_RNA) where: Base-Base interactions energy: -158.828 where: short stacking energy: -73.124 Base-Backbone interact. energy: 0.816 local terms energy: -90.674499 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -19.275 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -256.182149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.182149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.182149 (E_RNA) where: Base-Base interactions energy: -172.636 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.090 local terms energy: -83.456019 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -230.423601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.423601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.423601 (E_RNA) where: Base-Base interactions energy: -145.898 where: short stacking energy: -67.572 Base-Backbone interact. energy: 0.288 local terms energy: -84.813983 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -184.980777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.980777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.980777 (E_RNA) where: Base-Base interactions energy: -105.582 where: short stacking energy: -48.271 Base-Backbone interact. energy: 0.016 local terms energy: -79.414902 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -12.519 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -158.472161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.472161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.472161 (E_RNA) where: Base-Base interactions energy: -89.412 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.089 local terms energy: -68.971902 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -143.791094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.791094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.791094 (E_RNA) where: Base-Base interactions energy: -88.696 where: short stacking energy: -46.170 Base-Backbone interact. energy: -0.474 local terms energy: -54.621554 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -90.366525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.366525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.366525 (E_RNA) where: Base-Base interactions energy: -31.167 where: short stacking energy: -31.047 Base-Backbone interact. energy: 2.380 local terms energy: -61.579607 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -116.084654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.084654 (E_RNA) where: Base-Base interactions energy: -57.025 where: short stacking energy: -30.001 Base-Backbone interact. energy: -0.633 local terms energy: -58.426305 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -4.865 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -89.501736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.501736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.501736 (E_RNA) where: Base-Base interactions energy: -34.161 where: short stacking energy: -24.557 Base-Backbone interact. energy: 0.078 local terms energy: -55.418908 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -84.173628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.173628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.173628 (E_RNA) where: Base-Base interactions energy: -25.843 where: short stacking energy: -14.852 Base-Backbone interact. energy: -0.240 local terms energy: -58.090674 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -250.613110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.613110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.613110 (E_RNA) where: Base-Base interactions energy: -162.227 where: short stacking energy: -70.275 Base-Backbone interact. energy: -2.218 local terms energy: -86.168319 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -241.719898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.719898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.719898 (E_RNA) where: Base-Base interactions energy: -153.832 where: short stacking energy: -69.138 Base-Backbone interact. energy: 0.894 local terms energy: -88.781985 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -221.031967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.031967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.031967 (E_RNA) where: Base-Base interactions energy: -133.471 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.183 local terms energy: -87.378033 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.138 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -190.303749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.303749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.303749 (E_RNA) where: Base-Base interactions energy: -118.023 where: short stacking energy: -55.350 Base-Backbone interact. energy: -1.013 local terms energy: -71.267826 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -18.198 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -135.311505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.311505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.311505 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.797 local terms energy: -67.582267 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -13.886 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -140.142275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.142275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.142275 (E_RNA) where: Base-Base interactions energy: -71.969 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.485 local terms energy: -67.688389 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -93.422481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.422481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.422481 (E_RNA) where: Base-Base interactions energy: -31.956 where: short stacking energy: -31.201 Base-Backbone interact. energy: -0.170 local terms energy: -61.296204 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -89.489536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.489536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.489536 (E_RNA) where: Base-Base interactions energy: -36.750 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.442 local terms energy: -52.297966 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -12.695 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -91.881332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.881332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.881332 (E_RNA) where: Base-Base interactions energy: -27.227 where: short stacking energy: -24.818 Base-Backbone interact. energy: -0.124 local terms energy: -64.529805 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -83.781620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.781620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.781620 (E_RNA) where: Base-Base interactions energy: -32.595 where: short stacking energy: -20.266 Base-Backbone interact. energy: -0.140 local terms energy: -51.046456 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -0.998 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -254.084875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.084875 (E_RNA) where: Base-Base interactions energy: -169.547 where: short stacking energy: -75.729 Base-Backbone interact. energy: -2.812 local terms energy: -81.725506 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -252.720577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.720577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.720577 (E_RNA) where: Base-Base interactions energy: -159.387 where: short stacking energy: -77.200 Base-Backbone interact. energy: -0.573 local terms energy: -92.760537 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -217.268841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.268841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.268841 (E_RNA) where: Base-Base interactions energy: -137.790 where: short stacking energy: -66.947 Base-Backbone interact. energy: -0.189 local terms energy: -79.289391 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -17.205 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -201.206159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.206159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.206159 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -58.296 Base-Backbone interact. energy: -0.118 local terms energy: -78.622274 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -7.544 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -161.588678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.588678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.588678 (E_RNA) where: Base-Base interactions energy: -92.230 where: short stacking energy: -45.172 Base-Backbone interact. energy: -0.679 local terms energy: -68.679283 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -10.090 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -95.901009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.901009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.901009 (E_RNA) where: Base-Base interactions energy: -38.347 where: short stacking energy: -20.472 Base-Backbone interact. energy: 0.871 local terms energy: -58.425546 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -120.436040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.436040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.436040 (E_RNA) where: Base-Base interactions energy: -52.402 where: short stacking energy: -29.404 Base-Backbone interact. energy: 0.329 local terms energy: -68.362125 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -100.618298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.618298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.618298 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.473 local terms energy: -51.256028 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -98.077760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.077760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.077760 (E_RNA) where: Base-Base interactions energy: -53.887 where: short stacking energy: -26.857 Base-Backbone interact. energy: 0.166 local terms energy: -44.357465 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -5.882 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -88.098205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.098205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.098205 (E_RNA) where: Base-Base interactions energy: -33.370 where: short stacking energy: -24.950 Base-Backbone interact. energy: -0.120 local terms energy: -54.608231 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: 2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -262.008007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.008007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.008007 (E_RNA) where: Base-Base interactions energy: -167.485 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.002 local terms energy: -94.520176 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -252.332212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332212 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -75.957 Base-Backbone interact. energy: -1.002 local terms energy: -88.015534 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -204.961002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.961002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.961002 (E_RNA) where: Base-Base interactions energy: -123.343 where: short stacking energy: -55.578 Base-Backbone interact. energy: 0.005 local terms energy: -81.622417 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -208.368159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.368159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.368159 (E_RNA) where: Base-Base interactions energy: -130.851 where: short stacking energy: -56.293 Base-Backbone interact. energy: -0.560 local terms energy: -76.957253 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -162.381554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.381554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.381554 (E_RNA) where: Base-Base interactions energy: -93.678 where: short stacking energy: -38.426 Base-Backbone interact. energy: -2.479 local terms energy: -66.224369 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -6.303 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -128.778428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.778428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.778428 (E_RNA) where: Base-Base interactions energy: -67.822 where: short stacking energy: -40.915 Base-Backbone interact. energy: 0.567 local terms energy: -61.522950 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -2.059 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -120.779805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.779805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.779805 (E_RNA) where: Base-Base interactions energy: -63.031 where: short stacking energy: -36.934 Base-Backbone interact. energy: -0.409 local terms energy: -57.340408 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -103.770063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.770063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.770063 (E_RNA) where: Base-Base interactions energy: -45.034 where: short stacking energy: -24.584 Base-Backbone interact. energy: -0.997 local terms energy: -57.739703 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -99.338104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.338104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.338104 (E_RNA) where: Base-Base interactions energy: -33.712 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.858 local terms energy: -64.768251 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -78.790964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.790964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.790964 (E_RNA) where: Base-Base interactions energy: -18.928 where: short stacking energy: -18.928 Base-Backbone interact. energy: -0.776 local terms energy: -59.087768 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: 0.205 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -258.412475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.412475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.412475 (E_RNA) where: Base-Base interactions energy: -163.535 where: short stacking energy: -73.530 Base-Backbone interact. energy: -1.193 local terms energy: -93.684757 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -12.573 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -226.300747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.300747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.300747 (E_RNA) where: Base-Base interactions energy: -153.285 where: short stacking energy: -66.265 Base-Backbone interact. energy: 0.941 local terms energy: -73.957436 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -3.650 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -247.376280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.376280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.376280 (E_RNA) where: Base-Base interactions energy: -168.782 where: short stacking energy: -67.678 Base-Backbone interact. energy: -0.388 local terms energy: -78.206011 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -20.348 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -221.467540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.467540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.467540 (E_RNA) where: Base-Base interactions energy: -146.550 where: short stacking energy: -63.873 Base-Backbone interact. energy: -0.127 local terms energy: -74.789825 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -21.873 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -152.284581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.284581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.284581 (E_RNA) where: Base-Base interactions energy: -84.523 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.177 local terms energy: -67.584524 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -111.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.595366 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.221 local terms energy: -69.295658 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -132.919375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.919375 (E_RNA) where: Base-Base interactions energy: -63.670 where: short stacking energy: -33.408 Base-Backbone interact. energy: -0.031 local terms energy: -69.218385 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -102.341639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.341639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.341639 (E_RNA) where: Base-Base interactions energy: -50.367 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.112 local terms energy: -51.862339 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -7.967 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -94.109198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.109198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.109198 (E_RNA) where: Base-Base interactions energy: -38.469 where: short stacking energy: -30.438 Base-Backbone interact. energy: -0.393 local terms energy: -55.246549 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -86.433770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.433770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.433770 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -23.027 Base-Backbone interact. energy: -0.235 local terms energy: -52.425475 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -264.947453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.947453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.947453 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -85.580 Base-Backbone interact. energy: 0.130 local terms energy: -96.868616 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -233.406272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.406272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.406272 (E_RNA) where: Base-Base interactions energy: -156.679 where: short stacking energy: -78.177 Base-Backbone interact. energy: -0.234 local terms energy: -76.494224 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -241.636071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.636071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.636071 (E_RNA) where: Base-Base interactions energy: -166.677 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.890 local terms energy: -74.068665 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -19.757 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -216.239596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.239596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.239596 (E_RNA) where: Base-Base interactions energy: -133.741 where: short stacking energy: -57.086 Base-Backbone interact. energy: -0.165 local terms energy: -82.333758 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -141.753485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.753485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.753485 (E_RNA) where: Base-Base interactions energy: -71.549 where: short stacking energy: -29.978 Base-Backbone interact. energy: -0.121 local terms energy: -70.083916 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -4.653 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -146.216097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.216097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.216097 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.775 local terms energy: -71.866522 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -144.196671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.196671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.196671 (E_RNA) where: Base-Base interactions energy: -74.223 where: short stacking energy: -44.550 Base-Backbone interact. energy: -0.086 local terms energy: -69.887600 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -90.907703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.907703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.907703 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.738 local terms energy: -53.466940 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -4.337 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -96.506466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.506466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.506466 (E_RNA) where: Base-Base interactions energy: -40.907 where: short stacking energy: -36.489 Base-Backbone interact. energy: -0.128 local terms energy: -55.471591 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -86.168397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.168397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.168397 (E_RNA) where: Base-Base interactions energy: -35.626 where: short stacking energy: -24.288 Base-Backbone interact. energy: -0.216 local terms energy: -50.325795 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -266.280009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.280009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.280009 (E_RNA) where: Base-Base interactions energy: -172.481 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.015 local terms energy: -93.784132 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -239.821854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.821854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.821854 (E_RNA) where: Base-Base interactions energy: -158.036 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.126 local terms energy: -81.659377 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -247.202004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.202004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.202004 (E_RNA) where: Base-Base interactions energy: -165.857 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.037 local terms energy: -81.308863 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -214.677000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.677000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.677000 (E_RNA) where: Base-Base interactions energy: -144.468 where: short stacking energy: -58.038 Base-Backbone interact. energy: 1.271 local terms energy: -71.479417 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -118.335697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.335697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.335697 (E_RNA) where: Base-Base interactions energy: -54.720 where: short stacking energy: -38.577 Base-Backbone interact. energy: 0.258 local terms energy: -63.873894 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -138.909710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.909710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.909710 (E_RNA) where: Base-Base interactions energy: -82.657 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.148 local terms energy: -56.104391 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -95.341698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.341698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.341698 (E_RNA) where: Base-Base interactions energy: -26.098 where: short stacking energy: -23.155 Base-Backbone interact. energy: -0.452 local terms energy: -68.791384 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.545 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -101.511623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.511623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.511623 (E_RNA) where: Base-Base interactions energy: -41.092 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.382 local terms energy: -60.037757 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -91.249486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.249486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.249486 (E_RNA) where: Base-Base interactions energy: -24.464 where: short stacking energy: -11.464 Base-Backbone interact. energy: -0.252 local terms energy: -66.533230 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -76.483133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.483133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.483133 (E_RNA) where: Base-Base interactions energy: -21.156 where: short stacking energy: -17.990 Base-Backbone interact. energy: 0.006 local terms energy: -55.332478 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -236.184374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.184374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.184374 (E_RNA) where: Base-Base interactions energy: -154.271 where: short stacking energy: -69.663 Base-Backbone interact. energy: -0.560 local terms energy: -81.353678 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -257.388151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.388151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.388151 (E_RNA) where: Base-Base interactions energy: -170.502 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.052 local terms energy: -86.833981 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -243.846176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.846176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.846176 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -74.679 Base-Backbone interact. energy: 0.939 local terms energy: -86.973450 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -22.567 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -221.127111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.127111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.127111 (E_RNA) where: Base-Base interactions energy: -147.815 where: short stacking energy: -65.020 Base-Backbone interact. energy: 0.143 local terms energy: -73.455030 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -169.250918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.250918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.250918 (E_RNA) where: Base-Base interactions energy: -97.520 where: short stacking energy: -57.040 Base-Backbone interact. energy: -0.141 local terms energy: -71.590431 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -104.365370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.365370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.365370 (E_RNA) where: Base-Base interactions energy: -48.542 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.235 local terms energy: -55.589288 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -9.766 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -93.813782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.813782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.813782 (E_RNA) where: Base-Base interactions energy: -40.372 where: short stacking energy: -33.301 Base-Backbone interact. energy: 1.803 local terms energy: -55.244916 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -87.635150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.635150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.635150 (E_RNA) where: Base-Base interactions energy: -27.748 where: short stacking energy: -27.686 Base-Backbone interact. energy: -0.664 local terms energy: -59.222765 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -82.385665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.385665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.385665 (E_RNA) where: Base-Base interactions energy: -28.249 where: short stacking energy: -19.686 Base-Backbone interact. energy: -0.356 local terms energy: -53.780349 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -83.603332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.603332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.603332 (E_RNA) where: Base-Base interactions energy: -26.385 where: short stacking energy: -26.035 Base-Backbone interact. energy: 0.320 local terms energy: -57.537830 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -1.243 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -240.202402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.202402 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.197 local terms energy: -83.801367 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -264.732673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.732673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.732673 (E_RNA) where: Base-Base interactions energy: -175.348 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.068 local terms energy: -89.316344 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -24.913 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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -243.572357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.572357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.572357 (E_RNA) where: Base-Base interactions energy: -153.860 where: short stacking energy: -70.007 Base-Backbone interact. energy: -0.303 local terms energy: -89.409552 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -215.319654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.319654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.319654 (E_RNA) where: Base-Base interactions energy: -139.286 where: short stacking energy: -56.957 Base-Backbone interact. energy: -1.370 local terms energy: -74.664046 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.661 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -183.258486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.258486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.258486 (E_RNA) where: Base-Base interactions energy: -108.843 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.720 local terms energy: -73.695457 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -113.406260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.406260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.406260 (E_RNA) where: Base-Base interactions energy: -36.703 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.259 local terms energy: -76.444342 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -96.654487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.654487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.654487 (E_RNA) where: Base-Base interactions energy: -40.015 where: short stacking energy: -28.110 Base-Backbone interact. energy: 0.080 local terms energy: -56.719849 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -89.605434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.605434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.605434 (E_RNA) where: Base-Base interactions energy: -38.246 where: short stacking energy: -20.682 Base-Backbone interact. energy: -0.368 local terms energy: -50.991287 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -85.534899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.534899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.534899 (E_RNA) where: Base-Base interactions energy: -29.440 where: short stacking energy: -29.440 Base-Backbone interact. energy: 0.537 local terms energy: -56.631877 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -74.985307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.985307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.985307 (E_RNA) where: Base-Base interactions energy: -25.871 where: short stacking energy: -24.469 Base-Backbone interact. energy: -0.230 local terms energy: -48.883642 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -268.611589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.611589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.611589 (E_RNA) where: Base-Base interactions energy: -175.182 where: short stacking energy: -81.269 Base-Backbone interact. energy: -1.200 local terms energy: -92.229305 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -223.284335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.284335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.284335 (E_RNA) where: Base-Base interactions energy: -142.723 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.160 local terms energy: -80.401429 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -15.540 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -229.381852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.381852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.381852 (E_RNA) where: Base-Base interactions energy: -154.581 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.289 local terms energy: -74.511866 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -246.411377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.411377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.411377 (E_RNA) where: Base-Base interactions energy: -166.205 where: short stacking energy: -78.223 Base-Backbone interact. energy: -0.154 local terms energy: -80.051844 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -153.491052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.491052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.491052 (E_RNA) where: Base-Base interactions energy: -80.585 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.040 local terms energy: -72.866839 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -11.205 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -133.953311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.953311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.953311 (E_RNA) where: Base-Base interactions energy: -72.360 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.175 local terms energy: -61.417992 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -110.605371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.605371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.605371 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -31.629 Base-Backbone interact. energy: -1.395 local terms energy: -64.444236 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -81.734359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.734359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.734359 (E_RNA) where: Base-Base interactions energy: -25.000 where: short stacking energy: -19.368 Base-Backbone interact. energy: -1.253 local terms energy: -55.481656 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -88.781816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.781816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.781816 (E_RNA) where: Base-Base interactions energy: -30.021 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.984 local terms energy: -57.776189 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -80.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.180310 (E_RNA) where: Base-Base interactions energy: -26.916 where: short stacking energy: -24.242 Base-Backbone interact. energy: 0.226 local terms energy: -53.489409 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -273.050477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.050477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.050477 (E_RNA) where: Base-Base interactions energy: -176.667 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.035 local terms energy: -96.347697 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -238.065410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.065410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.065410 (E_RNA) where: Base-Base interactions energy: -159.261 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.710 local terms energy: -78.094726 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -8.655 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -213.310144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.310144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.310144 (E_RNA) where: Base-Base interactions energy: -131.607 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.616 local terms energy: -81.086518 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -245.615141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.615141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.615141 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.056 local terms energy: -82.013899 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -141.989374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.989374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.989374 (E_RNA) where: Base-Base interactions energy: -70.947 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.083 local terms energy: -70.959502 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -162.535284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.535284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.535284 (E_RNA) where: Base-Base interactions energy: -92.712 where: short stacking energy: -39.376 Base-Backbone interact. energy: -0.239 local terms energy: -69.584003 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -95.172475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.172475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.172475 (E_RNA) where: Base-Base interactions energy: -30.965 where: short stacking energy: -31.847 Base-Backbone interact. energy: 0.051 local terms energy: -64.258381 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -1.705 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -92.933957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.933957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.933957 (E_RNA) where: Base-Base interactions energy: -29.631 where: short stacking energy: -26.234 Base-Backbone interact. energy: 0.060 local terms energy: -63.362754 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -95.404029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.404029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.404029 (E_RNA) where: Base-Base interactions energy: -44.629 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.289 local terms energy: -50.485185 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -77.120185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.120185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.120185 (E_RNA) where: Base-Base interactions energy: -19.428 where: short stacking energy: -19.426 Base-Backbone interact. energy: -0.115 local terms energy: -57.576859 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -260.920895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.920895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.920895 (E_RNA) where: Base-Base interactions energy: -170.421 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.055 local terms energy: -90.445083 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -237.676970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.676970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.676970 (E_RNA) where: Base-Base interactions energy: -149.774 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.055 local terms energy: -87.848423 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -243.609282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.609282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.609282 (E_RNA) where: Base-Base interactions energy: -152.870 where: short stacking energy: -73.271 Base-Backbone interact. energy: -1.430 local terms energy: -89.308828 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -211.089495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.089495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.089495 (E_RNA) where: Base-Base interactions energy: -130.773 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.126 local terms energy: -80.191332 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -15.474 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -146.483330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.483330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.483330 (E_RNA) where: Base-Base interactions energy: -75.520 where: short stacking energy: -44.365 Base-Backbone interact. energy: -0.840 local terms energy: -70.123801 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -150.163589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.163589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.163589 (E_RNA) where: Base-Base interactions energy: -85.075 where: short stacking energy: -49.297 Base-Backbone interact. energy: 1.768 local terms energy: -66.856432 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -99.781414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.781414 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.126 local terms energy: -56.608118 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -109.604660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.604660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.604660 (E_RNA) where: Base-Base interactions energy: -48.185 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.143 local terms energy: -61.277380 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -98.342786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.342786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.342786 (E_RNA) where: Base-Base interactions energy: -47.365 where: short stacking energy: -29.326 Base-Backbone interact. energy: -0.091 local terms energy: -50.886893 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -80.966956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.966956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.966956 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.238 local terms energy: -51.794833 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: 2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -265.640885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.640885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640885 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.610 local terms energy: -93.701323 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -241.843749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.843749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.843749 (E_RNA) where: Base-Base interactions energy: -155.808 where: short stacking energy: -74.169 Base-Backbone interact. energy: -0.068 local terms energy: -85.967355 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -221.657978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.657978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.657978 (E_RNA) where: Base-Base interactions energy: -131.581 where: short stacking energy: -59.980 Base-Backbone interact. energy: -0.083 local terms energy: -89.994009 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -205.487920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.487920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.487920 (E_RNA) where: Base-Base interactions energy: -132.818 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.223 local terms energy: -72.447140 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -14.440 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -142.796773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.796773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.796773 (E_RNA) where: Base-Base interactions energy: -76.385 where: short stacking energy: -41.463 Base-Backbone interact. energy: -0.539 local terms energy: -65.872217 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -9.407 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -97.250060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.250060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.250060 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -36.958 Base-Backbone interact. energy: -1.301 local terms energy: -58.990958 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -99.373448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.373448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.373448 (E_RNA) where: Base-Base interactions energy: -34.932 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.121 local terms energy: -64.319558 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -93.422454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.422454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.422454 (E_RNA) where: Base-Base interactions energy: -37.415 where: short stacking energy: -26.036 Base-Backbone interact. energy: -0.658 local terms energy: -55.348529 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -0.949 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -104.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281566 (E_RNA) where: Base-Base interactions energy: -53.689 where: short stacking energy: -28.617 Base-Backbone interact. energy: -0.722 local terms energy: -49.869950 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -94.189238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.189238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.189238 (E_RNA) where: Base-Base interactions energy: -36.283 where: short stacking energy: -18.626 Base-Backbone interact. energy: -0.164 local terms energy: -57.741829 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -268.533572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533572 (E_RNA) where: Base-Base interactions energy: -176.631 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.314 local terms energy: -91.588432 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -256.498318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.498318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.498318 (E_RNA) where: Base-Base interactions energy: -169.368 where: short stacking energy: -78.105 Base-Backbone interact. energy: -1.368 local terms energy: -85.762077 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -21.184 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -220.616830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.616830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.616830 (E_RNA) where: Base-Base interactions energy: -134.390 where: short stacking energy: -62.288 Base-Backbone interact. energy: 0.757 local terms energy: -86.984160 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -200.065254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.065254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.065254 (E_RNA) where: Base-Base interactions energy: -120.449 where: short stacking energy: -66.004 Base-Backbone interact. energy: -1.269 local terms energy: -78.347316 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -17.093 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -108.507979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.507979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.507979 (E_RNA) where: Base-Base interactions energy: -41.109 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.214 local terms energy: -67.185219 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -130.588108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.588108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.588108 (E_RNA) where: Base-Base interactions energy: -70.490 where: short stacking energy: -34.842 Base-Backbone interact. energy: -0.131 local terms energy: -59.967004 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -98.392216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.392216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.392216 (E_RNA) where: Base-Base interactions energy: -48.208 where: short stacking energy: -31.847 Base-Backbone interact. energy: 1.595 local terms energy: -51.778647 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -8.980 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -101.120331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.120331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.120331 (E_RNA) where: Base-Base interactions energy: -46.164 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.099 local terms energy: -54.857043 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -10.603 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -2.777 tors. eta vs tors. theta energy: -6.811 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: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -90.817767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.817767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.817767 (E_RNA) where: Base-Base interactions energy: -26.223 where: short stacking energy: -26.017 Base-Backbone interact. energy: -0.312 local terms energy: -64.283390 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -83.933830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.933830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.933830 (E_RNA) where: Base-Base interactions energy: -25.469 where: short stacking energy: -22.155 Base-Backbone interact. energy: -0.195 local terms energy: -58.270434 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -266.230277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.230277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.230277 (E_RNA) where: Base-Base interactions energy: -172.658 where: short stacking energy: -83.215 Base-Backbone interact. energy: -0.004 local terms energy: -93.567699 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -24.589 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -246.616920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.616920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.616920 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.809 local terms energy: -83.144798 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -21.352 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -217.562146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.562146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.562146 (E_RNA) where: Base-Base interactions energy: -132.730 where: short stacking energy: -60.248 Base-Backbone interact. energy: -0.084 local terms energy: -84.747566 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -186.107204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.107204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.107204 (E_RNA) where: Base-Base interactions energy: -118.784 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.357 local terms energy: -66.966485 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -125.772728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.772728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.772728 (E_RNA) where: Base-Base interactions energy: -54.990 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.401 local terms energy: -70.381451 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -107.436151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.436151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.436151 (E_RNA) where: Base-Base interactions energy: -49.632 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.794 local terms energy: -57.009997 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 0.141 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -114.598012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.598012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.598012 (E_RNA) where: Base-Base interactions energy: -48.053 where: short stacking energy: -48.053 Base-Backbone interact. energy: -0.179 local terms energy: -66.366083 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -16.543 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -96.062456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.062456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.062456 (E_RNA) where: Base-Base interactions energy: -36.147 where: short stacking energy: -27.617 Base-Backbone interact. energy: -1.016 local terms energy: -58.899576 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -96.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.880653 (E_RNA) where: Base-Base interactions energy: -48.947 where: short stacking energy: -18.508 Base-Backbone interact. energy: -0.711 local terms energy: -47.222301 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -84.120188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.120188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.120188 (E_RNA) where: Base-Base interactions energy: -31.464 where: short stacking energy: -23.601 Base-Backbone interact. energy: -0.100 local terms energy: -52.556680 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -267.317438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.317438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.317438 (E_RNA) where: Base-Base interactions energy: -170.019 where: short stacking energy: -79.643 Base-Backbone interact. energy: -0.017 local terms energy: -97.282013 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -27.059 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -255.225492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.225492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.225492 (E_RNA) where: Base-Base interactions energy: -167.674 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.185 local terms energy: -87.366304 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -223.554261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.554261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.554261 (E_RNA) where: Base-Base interactions energy: -145.889 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.381 local terms energy: -77.284734 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -198.743579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.743579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.743579 (E_RNA) where: Base-Base interactions energy: -121.133 where: short stacking energy: -57.247 Base-Backbone interact. energy: 1.411 local terms energy: -79.021620 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -125.748518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.748518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.748518 (E_RNA) where: Base-Base interactions energy: -51.093 where: short stacking energy: -42.520 Base-Backbone interact. energy: 0.808 local terms energy: -75.463679 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -9.637 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -116.047532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.047532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.047532 (E_RNA) where: Base-Base interactions energy: -58.375 where: short stacking energy: -35.373 Base-Backbone interact. energy: -1.369 local terms energy: -56.303998 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -7.114 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -96.802989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.802989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.802989 (E_RNA) where: Base-Base interactions energy: -37.432 where: short stacking energy: -32.619 Base-Backbone interact. energy: -0.134 local terms energy: -59.237494 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -91.224988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.224988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.224988 (E_RNA) where: Base-Base interactions energy: -39.260 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.391 local terms energy: -51.573738 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -84.403540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.403540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.403540 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.085 local terms energy: -52.135055 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -10.073 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -84.124895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.124895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.124895 (E_RNA) where: Base-Base interactions energy: -32.752 where: short stacking energy: -23.624 Base-Backbone interact. energy: -0.644 local terms energy: -50.729478 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -264.610664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.610664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.610664 (E_RNA) where: Base-Base interactions energy: -172.357 where: short stacking energy: -80.915 Base-Backbone interact. energy: -0.638 local terms energy: -91.615878 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -229.088451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.088451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.088451 (E_RNA) where: Base-Base interactions energy: -140.924 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.819 local terms energy: -87.345851 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -22.247 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -239.621875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.621875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.621875 (E_RNA) where: Base-Base interactions energy: -160.908 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.172 local terms energy: -78.542146 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -181.991528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.991528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.991528 (E_RNA) where: Base-Base interactions energy: -111.927 where: short stacking energy: -56.561 Base-Backbone interact. energy: 0.222 local terms energy: -70.286204 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -11.899 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -103.801303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.801303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.801303 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.224 local terms energy: -58.833238 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -5.175 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: 63 Temperature: 1.150000 Total energy: -112.264307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.264307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.264307 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -38.595 Base-Backbone interact. energy: -0.410 local terms energy: -58.403510 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -136.708025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.708025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.708025 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -35.477 Base-Backbone interact. energy: -1.110 local terms energy: -60.440669 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -8.212 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -86.388328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.388328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.388328 (E_RNA) where: Base-Base interactions energy: -22.561 where: short stacking energy: -18.269 Base-Backbone interact. energy: -0.404 local terms energy: -63.423752 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -98.450042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.450042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.450042 (E_RNA) where: Base-Base interactions energy: -34.279 where: short stacking energy: -21.957 Base-Backbone interact. energy: -0.953 local terms energy: -63.218552 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -3.899 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -83.540747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.540747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.540747 (E_RNA) where: Base-Base interactions energy: -39.900 where: short stacking energy: -8.050 Base-Backbone interact. energy: -0.375 local terms energy: -43.266003 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -5.164 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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -259.939281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.939281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.939281 (E_RNA) where: Base-Base interactions energy: -168.716 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.043 local terms energy: -91.180243 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -22.593 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -225.562852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.562852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.562852 (E_RNA) where: Base-Base interactions energy: -137.088 where: short stacking energy: -66.544 Base-Backbone interact. energy: 0.448 local terms energy: -88.923175 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -234.111531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.111531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.111531 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -59.227 Base-Backbone interact. energy: -0.101 local terms energy: -77.272991 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -191.840168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.840168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.840168 (E_RNA) where: Base-Base interactions energy: -114.021 where: short stacking energy: -41.373 Base-Backbone interact. energy: -0.214 local terms energy: -77.605694 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -128.093934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.093934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.093934 (E_RNA) where: Base-Base interactions energy: -60.932 where: short stacking energy: -35.213 Base-Backbone interact. energy: -1.792 local terms energy: -65.369733 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -5.575 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -105.387945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.387945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.387945 (E_RNA) where: Base-Base interactions energy: -42.267 where: short stacking energy: -31.608 Base-Backbone interact. energy: -0.233 local terms energy: -62.888388 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -139.317519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.317519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.317519 (E_RNA) where: Base-Base interactions energy: -78.610 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.416 local terms energy: -60.291452 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.840 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -122.572274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.572274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.572274 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -26.670 Base-Backbone interact. energy: -0.655 local terms energy: -49.675163 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -1.225 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -88.049072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.049072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.049072 (E_RNA) where: Base-Base interactions energy: -34.855 where: short stacking energy: -28.545 Base-Backbone interact. energy: 2.248 local terms energy: -55.442325 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -3.192 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -100.041483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.041483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.041483 (E_RNA) where: Base-Base interactions energy: -55.062 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.068 local terms energy: -44.912205 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -0.582 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: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -267.612827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.612827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.612827 (E_RNA) where: Base-Base interactions energy: -167.267 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.027 local terms energy: -100.319227 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -228.995245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.995245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.995245 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -68.553 Base-Backbone interact. energy: -1.095 local terms energy: -76.244957 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.405 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -236.726669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726669 (E_RNA) where: Base-Base interactions energy: -147.109 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.877 local terms energy: -88.740893 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -197.273564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.273564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.273564 (E_RNA) where: Base-Base interactions energy: -120.706 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.128 local terms energy: -76.439546 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -113.402615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.402615 (E_RNA) where: Base-Base interactions energy: -48.100 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.013 local terms energy: -65.289457 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -6.782 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: 65 Temperature: 1.150000 Total energy: -113.939791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.939791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.939791 (E_RNA) where: Base-Base interactions energy: -50.533 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.361 local terms energy: -63.046124 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -93.159692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.159692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.159692 (E_RNA) where: Base-Base interactions energy: -28.330 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.172 local terms energy: -64.657821 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -7.496 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -94.086149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.086149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.086149 (E_RNA) where: Base-Base interactions energy: -33.935 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.191 local terms energy: -59.960062 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -86.456246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.456246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.456246 (E_RNA) where: Base-Base interactions energy: -30.186 where: short stacking energy: -20.445 Base-Backbone interact. energy: -1.842 local terms energy: -54.428158 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -4.020 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -112.314730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.314730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.314730 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -24.803 Base-Backbone interact. energy: 0.413 local terms energy: -57.828384 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -7.902 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -266.117486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.117486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.117486 (E_RNA) where: Base-Base interactions energy: -177.392 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.718 local terms energy: -88.007817 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -24.378 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -249.104803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.104803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.104803 (E_RNA) where: Base-Base interactions energy: -159.561 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.156 local terms energy: -89.387715 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -229.944088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.944088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.944088 (E_RNA) where: Base-Base interactions energy: -148.262 where: short stacking energy: -56.354 Base-Backbone interact. energy: -0.193 local terms energy: -81.489406 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -16.992 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -189.138896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.138896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.138896 (E_RNA) where: Base-Base interactions energy: -114.688 where: short stacking energy: -42.500 Base-Backbone interact. energy: -0.142 local terms energy: -74.308329 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -9.091 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -122.568505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.568505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.568505 (E_RNA) where: Base-Base interactions energy: -60.357 where: short stacking energy: -35.017 Base-Backbone interact. energy: -0.150 local terms energy: -62.061737 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -109.638094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.638094 (E_RNA) where: Base-Base interactions energy: -61.031 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.355 local terms energy: -48.252148 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -115.517362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.517362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.517362 (E_RNA) where: Base-Base interactions energy: -58.636 where: short stacking energy: -20.865 Base-Backbone interact. energy: 0.364 local terms energy: -57.245282 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: 2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -104.637886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.637886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.637886 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -25.626 Base-Backbone interact. energy: -0.105 local terms energy: -58.699984 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -3.299 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -93.039946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.039946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.039946 (E_RNA) where: Base-Base interactions energy: -31.444 where: short stacking energy: -27.588 Base-Backbone interact. energy: -0.141 local terms energy: -61.454961 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -89.248589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.248589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.248589 (E_RNA) where: Base-Base interactions energy: -29.404 where: short stacking energy: -23.499 Base-Backbone interact. energy: -0.111 local terms energy: -59.732910 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -267.826040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.826040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.826040 (E_RNA) where: Base-Base interactions energy: -173.705 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.400 local terms energy: -93.720929 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -235.029074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.029074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.029074 (E_RNA) where: Base-Base interactions energy: -149.648 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.602 local terms energy: -84.779346 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -244.499364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.499364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.499364 (E_RNA) where: Base-Base interactions energy: -159.611 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.411 local terms energy: -84.477888 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -13.985 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -190.073355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.073355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.073355 (E_RNA) where: Base-Base interactions energy: -113.338 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.119 local terms energy: -76.615706 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -16.632 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -123.425718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.425718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.425718 (E_RNA) where: Base-Base interactions energy: -55.540 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.004 local terms energy: -67.880968 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -154.468590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.468590 (E_RNA) where: Base-Base interactions energy: -83.588 where: short stacking energy: -56.736 Base-Backbone interact. energy: -0.242 local terms energy: -70.638363 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -10.293 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -114.389931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.389931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.389931 (E_RNA) where: Base-Base interactions energy: -47.310 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.257 local terms energy: -66.823295 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -110.970418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.970418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.970418 (E_RNA) where: Base-Base interactions energy: -47.213 where: short stacking energy: -17.502 Base-Backbone interact. energy: -1.103 local terms energy: -62.654286 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -85.125689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.125689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.125689 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -28.343 Base-Backbone interact. energy: -0.350 local terms energy: -51.684500 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: 1.638 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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -85.487932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.487932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.487932 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -31.920 Base-Backbone interact. energy: -0.076 local terms energy: -53.491798 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -258.268295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.268295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.268295 (E_RNA) where: Base-Base interactions energy: -166.810 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.676 local terms energy: -90.782233 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -233.525010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.525010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.525010 (E_RNA) where: Base-Base interactions energy: -146.534 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.755 local terms energy: -86.235830 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -245.205575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.205575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.205575 (E_RNA) where: Base-Base interactions energy: -156.920 where: short stacking energy: -75.731 Base-Backbone interact. energy: 0.423 local terms energy: -88.708165 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -177.994611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.994611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.994611 (E_RNA) where: Base-Base interactions energy: -103.279 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.073 local terms energy: -74.642227 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -15.604 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -152.796684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.796684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.796684 (E_RNA) where: Base-Base interactions energy: -87.463 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.058 local terms energy: -65.275454 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -144.857721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.857721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.857721 (E_RNA) where: Base-Base interactions energy: -74.062 where: short stacking energy: -48.282 Base-Backbone interact. energy: 1.513 local terms energy: -72.308364 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -125.602244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.602244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.602244 (E_RNA) where: Base-Base interactions energy: -67.334 where: short stacking energy: -41.248 Base-Backbone interact. energy: -0.480 local terms energy: -57.788328 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -100.754243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.754243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.754243 (E_RNA) where: Base-Base interactions energy: -49.828 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.169 local terms energy: -50.758089 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -103.433540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.433540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.433540 (E_RNA) where: Base-Base interactions energy: -46.908 where: short stacking energy: -29.656 Base-Backbone interact. energy: -1.503 local terms energy: -55.023105 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -7.129 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -5.930 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -94.382776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.382776 (E_RNA) where: Base-Base interactions energy: -34.895 where: short stacking energy: -28.853 Base-Backbone interact. energy: -0.131 local terms energy: -59.356756 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -257.159834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.159834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.159834 (E_RNA) where: Base-Base interactions energy: -165.905 where: short stacking energy: -78.707 Base-Backbone interact. energy: -1.022 local terms energy: -90.231958 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -239.659999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.659999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.659999 (E_RNA) where: Base-Base interactions energy: -159.473 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.753 local terms energy: -79.434113 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -17.116 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: 69 Temperature: 1.000000 Total energy: -210.017809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.017809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.017809 (E_RNA) where: Base-Base interactions energy: -129.501 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.447 local terms energy: -80.069216 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -152.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.297579 (E_RNA) where: Base-Base interactions energy: -89.654 where: short stacking energy: -44.573 Base-Backbone interact. energy: -0.970 local terms energy: -61.673256 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -189.865468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.865468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.865468 (E_RNA) where: Base-Base interactions energy: -116.163 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.095 local terms energy: -73.607767 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -19.111 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -127.771253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.771253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.771253 (E_RNA) where: Base-Base interactions energy: -68.718 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.068 local terms energy: -58.985308 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -100.721340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.721340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.721340 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.240 local terms energy: -58.722054 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -6.633 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: 69 Temperature: 1.250000 Total energy: -103.676797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.676797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676797 (E_RNA) where: Base-Base interactions energy: -53.326 where: short stacking energy: -41.703 Base-Backbone interact. energy: 3.720 local terms energy: -54.070380 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -93.549798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.549798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.549798 (E_RNA) where: Base-Base interactions energy: -38.334 where: short stacking energy: -33.914 Base-Backbone interact. energy: -0.182 local terms energy: -55.033267 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -92.205581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.205581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.205581 (E_RNA) where: Base-Base interactions energy: -34.689 where: short stacking energy: -31.098 Base-Backbone interact. energy: 0.330 local terms energy: -57.846491 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -258.898932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.898932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.898932 (E_RNA) where: Base-Base interactions energy: -169.961 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.416 local terms energy: -88.521744 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.391 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -261.099350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.099350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.099350 (E_RNA) where: Base-Base interactions energy: -173.032 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.016 local terms energy: -88.051400 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -228.636315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.636315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.636315 (E_RNA) where: Base-Base interactions energy: -153.660 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.266 local terms energy: -74.709654 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -12.470 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -168.849087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.849087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.849087 (E_RNA) where: Base-Base interactions energy: -90.174 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.054 local terms energy: -78.621579 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -179.415099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.415099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.415099 (E_RNA) where: Base-Base interactions energy: -117.364 where: short stacking energy: -59.125 Base-Backbone interact. energy: -0.328 local terms energy: -61.723220 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -110.906614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.906614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.906614 (E_RNA) where: Base-Base interactions energy: -47.678 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.315 local terms energy: -62.913869 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -10.045 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -93.295618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.295618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.295618 (E_RNA) where: Base-Base interactions energy: -38.388 where: short stacking energy: -21.187 Base-Backbone interact. energy: 1.871 local terms energy: -56.778692 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -1.512 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: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -105.987440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.987440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.987440 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -43.364 Base-Backbone interact. energy: -0.148 local terms energy: -58.033666 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -7.533 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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -88.563885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.563885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.563885 (E_RNA) where: Base-Base interactions energy: -32.275 where: short stacking energy: -32.275 Base-Backbone interact. energy: -0.258 local terms energy: -56.030871 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -80.524099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.524099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.524099 (E_RNA) where: Base-Base interactions energy: -24.893 where: short stacking energy: -11.351 Base-Backbone interact. energy: 3.887 local terms energy: -59.518346 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -261.008750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.008750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.008750 (E_RNA) where: Base-Base interactions energy: -172.763 where: short stacking energy: -71.367 Base-Backbone interact. energy: -0.249 local terms energy: -87.996789 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -23.668 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -251.907464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.907464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.907464 (E_RNA) where: Base-Base interactions energy: -161.563 where: short stacking energy: -73.180 Base-Backbone interact. energy: -1.446 local terms energy: -88.898612 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -233.565137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.565137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.565137 (E_RNA) where: Base-Base interactions energy: -163.270 where: short stacking energy: -53.831 Base-Backbone interact. energy: 1.684 local terms energy: -71.979462 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -202.714438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.714438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.714438 (E_RNA) where: Base-Base interactions energy: -136.052 where: short stacking energy: -53.577 Base-Backbone interact. energy: -0.088 local terms energy: -66.574079 where: bonds (distance) C4'-P energy: -6.668 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -16.319 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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -163.815113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.815113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.815113 (E_RNA) where: Base-Base interactions energy: -86.732 where: short stacking energy: -56.380 Base-Backbone interact. energy: -0.051 local terms energy: -77.031910 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -17.416 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -104.949280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.949280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.949280 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -36.142 Base-Backbone interact. energy: -0.088 local terms energy: -62.105564 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -106.607670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.607670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.607670 (E_RNA) where: Base-Base interactions energy: -49.553 where: short stacking energy: -38.506 Base-Backbone interact. energy: -0.230 local terms energy: -56.825293 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -99.923479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.923479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.923479 (E_RNA) where: Base-Base interactions energy: -44.913 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.569 local terms energy: -54.441482 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -86.729804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.729804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.729804 (E_RNA) where: Base-Base interactions energy: -22.224 where: short stacking energy: -21.326 Base-Backbone interact. energy: 0.031 local terms energy: -64.536624 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -0.560 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: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -81.468671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.468671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.468671 (E_RNA) where: Base-Base interactions energy: -32.166 where: short stacking energy: -14.171 Base-Backbone interact. energy: 0.423 local terms energy: -49.725578 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -9.928 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 2.133 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -254.304023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.304023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.304023 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -81.399 Base-Backbone interact. energy: -2.780 local terms energy: -85.386411 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -256.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.288498 (E_RNA) where: Base-Base interactions energy: -169.707 where: short stacking energy: -74.663 Base-Backbone interact. energy: 0.239 local terms energy: -86.820741 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -224.395330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.395330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.395330 (E_RNA) where: Base-Base interactions energy: -133.960 where: short stacking energy: -58.437 Base-Backbone interact. energy: -0.004 local terms energy: -90.430931 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.510 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -192.471490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.471490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.471490 (E_RNA) where: Base-Base interactions energy: -121.076 where: short stacking energy: -56.909 Base-Backbone interact. energy: -0.171 local terms energy: -71.224798 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -15.021 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -113.071366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.071366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.071366 (E_RNA) where: Base-Base interactions energy: -53.641 where: short stacking energy: -23.826 Base-Backbone interact. energy: -0.332 local terms energy: -59.097806 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -118.990661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.990661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990661 (E_RNA) where: Base-Base interactions energy: -56.077 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.278 local terms energy: -62.635370 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -114.751179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.751179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.751179 (E_RNA) where: Base-Base interactions energy: -55.886 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.099 local terms energy: -58.765967 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -107.203599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.203599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.203599 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -37.687 Base-Backbone interact. energy: -0.257 local terms energy: -67.183817 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -3.904 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: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -87.866926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.866926 (E_RNA) where: Base-Base interactions energy: -33.673 where: short stacking energy: -31.286 Base-Backbone interact. energy: 0.390 local terms energy: -54.583566 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -4.347 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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -81.726085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.726085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.726085 (E_RNA) where: Base-Base interactions energy: -21.318 where: short stacking energy: -21.318 Base-Backbone interact. energy: -0.201 local terms energy: -60.206869 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -11.741 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -251.457559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.457559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.457559 (E_RNA) where: Base-Base interactions energy: -161.735 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.114 local terms energy: -89.608518 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -254.344097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.344097 (E_RNA) where: Base-Base interactions energy: -159.967 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.675 local terms energy: -93.702356 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -22.678 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: 73 Temperature: 1.000000 Total energy: -211.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.105744 (E_RNA) where: Base-Base interactions energy: -131.525 where: short stacking energy: -64.643 Base-Backbone interact. energy: -0.761 local terms energy: -78.820425 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -194.333805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.333805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.333805 (E_RNA) where: Base-Base interactions energy: -122.091 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.142 local terms energy: -72.100376 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -16.405 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -123.086775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.086775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.086775 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -50.499 Base-Backbone interact. energy: 3.369 local terms energy: -73.550335 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -99.549280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.549280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.549280 (E_RNA) where: Base-Base interactions energy: -43.014 where: short stacking energy: -43.014 Base-Backbone interact. energy: 0.081 local terms energy: -56.615970 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -136.266927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.266927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.266927 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -36.992 Base-Backbone interact. energy: 0.103 local terms energy: -61.134703 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -6.082 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -87.289601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.289601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.289601 (E_RNA) where: Base-Base interactions energy: -32.116 where: short stacking energy: -22.028 Base-Backbone interact. energy: -0.106 local terms energy: -55.068203 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -10.422 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -97.442733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.442733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.442733 (E_RNA) where: Base-Base interactions energy: -29.041 where: short stacking energy: -24.033 Base-Backbone interact. energy: 0.566 local terms energy: -68.968277 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: 0.036 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -78.051888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.051888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.051888 (E_RNA) where: Base-Base interactions energy: -22.060 where: short stacking energy: -20.106 Base-Backbone interact. energy: 0.536 local terms energy: -56.527290 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -252.193134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.193134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.193134 (E_RNA) where: Base-Base interactions energy: -162.051 where: short stacking energy: -81.032 Base-Backbone interact. energy: -1.034 local terms energy: -89.107976 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -258.286052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.286052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.286052 (E_RNA) where: Base-Base interactions energy: -171.209 where: short stacking energy: -82.227 Base-Backbone interact. energy: -1.031 local terms energy: -86.045468 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -22.497 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -192.515765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.515765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.515765 (E_RNA) where: Base-Base interactions energy: -120.639 where: short stacking energy: -53.088 Base-Backbone interact. energy: -0.161 local terms energy: -71.716273 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.037 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -190.780767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.780767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.780767 (E_RNA) where: Base-Base interactions energy: -118.224 where: short stacking energy: -57.833 Base-Backbone interact. energy: -0.146 local terms energy: -72.411422 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -131.234781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.234781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.234781 (E_RNA) where: Base-Base interactions energy: -59.622 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.967 local terms energy: -70.645841 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -107.070330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.070330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.070330 (E_RNA) where: Base-Base interactions energy: -38.413 where: short stacking energy: -38.413 Base-Backbone interact. energy: -0.078 local terms energy: -68.579278 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -163.434932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.434932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.434932 (E_RNA) where: Base-Base interactions energy: -96.580 where: short stacking energy: -44.635 Base-Backbone interact. energy: 2.495 local terms energy: -69.350537 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -92.336384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.336384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.336384 (E_RNA) where: Base-Base interactions energy: -35.819 where: short stacking energy: -30.884 Base-Backbone interact. energy: 0.609 local terms energy: -57.126961 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -0.779 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -95.373808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.373808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.373808 (E_RNA) where: Base-Base interactions energy: -35.268 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.067 local terms energy: -60.039058 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -8.297 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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -79.472950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.472950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.472950 (E_RNA) where: Base-Base interactions energy: -20.025 where: short stacking energy: -20.025 Base-Backbone interact. energy: -0.175 local terms energy: -59.272268 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -0.492 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -273.547194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.547194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.547194 (E_RNA) where: Base-Base interactions energy: -179.708 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.217 local terms energy: -93.622182 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -25.775 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -250.500110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.500110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500110 (E_RNA) where: Base-Base interactions energy: -161.086 where: short stacking energy: -74.006 Base-Backbone interact. energy: -0.061 local terms energy: -89.352834 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -195.740136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.740136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.740136 (E_RNA) where: Base-Base interactions energy: -113.733 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.005 local terms energy: -82.001793 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -20.739 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -190.614318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.614318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.614318 (E_RNA) where: Base-Base interactions energy: -111.042 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.101 local terms energy: -79.471957 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -12.499 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -110.379828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.379828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.379828 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -32.679 Base-Backbone interact. energy: -0.083 local terms energy: -61.462760 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -168.322693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.322693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.322693 (E_RNA) where: Base-Base interactions energy: -99.320 where: short stacking energy: -49.475 Base-Backbone interact. energy: -0.093 local terms energy: -68.909096 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -96.826817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.826817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.826817 (E_RNA) where: Base-Base interactions energy: -34.904 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.180 local terms energy: -61.742468 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -91.973442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.973442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.973442 (E_RNA) where: Base-Base interactions energy: -27.057 where: short stacking energy: -21.977 Base-Backbone interact. energy: -0.220 local terms energy: -64.697018 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -4.501 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -100.688200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.688200 (E_RNA) where: Base-Base interactions energy: -35.188 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.821 local terms energy: -64.679272 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -86.384064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.384064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.384064 (E_RNA) where: Base-Base interactions energy: -32.124 where: short stacking energy: -28.997 Base-Backbone interact. energy: -0.606 local terms energy: -53.653564 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -266.457184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.457184 (E_RNA) where: Base-Base interactions energy: -169.029 where: short stacking energy: -84.238 Base-Backbone interact. energy: -0.951 local terms energy: -96.477185 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -234.742304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.742304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.742304 (E_RNA) where: Base-Base interactions energy: -149.397 where: short stacking energy: -61.246 Base-Backbone interact. energy: -0.277 local terms energy: -85.068270 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.904 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -207.118443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.118443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.118443 (E_RNA) where: Base-Base interactions energy: -118.953 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.720 local terms energy: -87.446088 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -188.428153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.428153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.428153 (E_RNA) where: Base-Base interactions energy: -105.145 where: short stacking energy: -47.033 Base-Backbone interact. energy: -0.548 local terms energy: -82.734779 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -149.313401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.313401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.313401 (E_RNA) where: Base-Base interactions energy: -89.245 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.267 local terms energy: -59.801117 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -8.288 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -110.646815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.646815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.646815 (E_RNA) where: Base-Base interactions energy: -51.276 where: short stacking energy: -48.314 Base-Backbone interact. energy: -0.730 local terms energy: -58.641426 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -109.863394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863394 (E_RNA) where: Base-Base interactions energy: -48.352 where: short stacking energy: -28.614 Base-Backbone interact. energy: 0.065 local terms energy: -61.575956 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.546 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -95.693823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.693823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.693823 (E_RNA) where: Base-Base interactions energy: -30.250 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.052 local terms energy: -65.391667 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -83.999141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.999141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.999141 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -31.701 Base-Backbone interact. energy: -0.385 local terms energy: -48.223022 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -0.266 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -89.809825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.809825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.809825 (E_RNA) where: Base-Base interactions energy: -44.648 where: short stacking energy: -31.898 Base-Backbone interact. energy: -0.198 local terms energy: -44.963525 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -265.633368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.633368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.633368 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -83.295 Base-Backbone interact. energy: -0.416 local terms energy: -95.734956 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -28.196 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -247.433251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.433251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.433251 (E_RNA) where: Base-Base interactions energy: -163.430 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.436 local terms energy: -83.566789 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -204.147376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.147376 (E_RNA) where: Base-Base interactions energy: -130.893 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.122 local terms energy: -73.133046 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -9.758 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -202.180098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.180098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.180098 (E_RNA) where: Base-Base interactions energy: -128.947 where: short stacking energy: -43.656 Base-Backbone interact. energy: -1.236 local terms energy: -71.996866 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -13.821 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -196.508357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.508357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.508357 (E_RNA) where: Base-Base interactions energy: -129.000 where: short stacking energy: -52.163 Base-Backbone interact. energy: -0.107 local terms energy: -67.400909 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -114.162624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.162624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.162624 (E_RNA) where: Base-Base interactions energy: -47.728 where: short stacking energy: -31.126 Base-Backbone interact. energy: -0.138 local terms energy: -66.297488 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -109.353940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.353940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.353940 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.097 local terms energy: -58.234417 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -8.800 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -13.899 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -81.705695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.705695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.705695 (E_RNA) where: Base-Base interactions energy: -28.939 where: short stacking energy: -23.362 Base-Backbone interact. energy: -0.226 local terms energy: -52.540600 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -104.056512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.056512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.056512 (E_RNA) where: Base-Base interactions energy: -31.021 where: short stacking energy: -28.538 Base-Backbone interact. energy: -0.071 local terms energy: -72.965021 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -7.080 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -91.457677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.457677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.457677 (E_RNA) where: Base-Base interactions energy: -37.148 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.063 local terms energy: -54.246744 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -262.981214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.981214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.981214 (E_RNA) where: Base-Base interactions energy: -168.175 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.010 local terms energy: -94.795878 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -25.577 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -257.127197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.127197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.127197 (E_RNA) where: Base-Base interactions energy: -165.920 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.105 local terms energy: -91.101810 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -25.433 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -219.999734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.999734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.999734 (E_RNA) where: Base-Base interactions energy: -140.611 where: short stacking energy: -53.418 Base-Backbone interact. energy: -1.512 local terms energy: -77.876897 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -210.532975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.532975 (E_RNA) where: Base-Base interactions energy: -134.355 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.076 local terms energy: -76.101978 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -178.262363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.262363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.262363 (E_RNA) where: Base-Base interactions energy: -108.603 where: short stacking energy: -50.480 Base-Backbone interact. energy: -2.278 local terms energy: -67.381528 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -123.945995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.945995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.945995 (E_RNA) where: Base-Base interactions energy: -71.015 where: short stacking energy: -39.447 Base-Backbone interact. energy: -0.120 local terms energy: -52.810905 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -6.485 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -100.906756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.906756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.906756 (E_RNA) where: Base-Base interactions energy: -41.857 where: short stacking energy: -41.857 Base-Backbone interact. energy: -0.062 local terms energy: -58.988117 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -86.327257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.327257 (E_RNA) where: Base-Base interactions energy: -31.478 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.226 local terms energy: -54.623364 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -92.144753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.144753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.144753 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.131 local terms energy: -55.419562 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -89.780604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.780604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.780604 (E_RNA) where: Base-Base interactions energy: -36.481 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.148 local terms energy: -53.151777 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -268.366074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.366074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.366074 (E_RNA) where: Base-Base interactions energy: -174.938 where: short stacking energy: -86.817 Base-Backbone interact. energy: -0.668 local terms energy: -92.760789 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -254.245009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.245009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.245009 (E_RNA) where: Base-Base interactions energy: -158.710 where: short stacking energy: -76.624 Base-Backbone interact. energy: -2.606 local terms energy: -92.928619 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -25.890 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -234.057417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.057417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.057417 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -58.123 Base-Backbone interact. energy: -0.422 local terms energy: -83.128957 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -206.293971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.293971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.293971 (E_RNA) where: Base-Base interactions energy: -132.682 where: short stacking energy: -67.185 Base-Backbone interact. energy: -1.981 local terms energy: -71.631016 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -20.041 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: 79 Temperature: 1.100000 Total energy: -169.851649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.851649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.851649 (E_RNA) where: Base-Base interactions energy: -93.255 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.511 local terms energy: -76.085667 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -131.332288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.332288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.332288 (E_RNA) where: Base-Base interactions energy: -60.056 where: short stacking energy: -35.305 Base-Backbone interact. energy: 0.264 local terms energy: -71.540131 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -146.817453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.817453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.817453 (E_RNA) where: Base-Base interactions energy: -101.333 where: short stacking energy: -36.707 Base-Backbone interact. energy: -0.223 local terms energy: -45.260787 where: bonds (distance) C4'-P energy: -5.808 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -9.221 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -98.808181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.808181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.808181 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -31.665 Base-Backbone interact. energy: -0.215 local terms energy: -54.664968 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -87.016057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.016057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.016057 (E_RNA) where: Base-Base interactions energy: -22.961 where: short stacking energy: -22.628 Base-Backbone interact. energy: -0.124 local terms energy: -63.930752 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -78.764578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.764578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.764578 (E_RNA) where: Base-Base interactions energy: -24.087 where: short stacking energy: -20.060 Base-Backbone interact. energy: -0.232 local terms energy: -54.446014 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -267.127048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.127048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.127048 (E_RNA) where: Base-Base interactions energy: -162.716 where: short stacking energy: -82.256 Base-Backbone interact. energy: -0.824 local terms energy: -103.586898 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -265.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.117464 (E_RNA) where: Base-Base interactions energy: -171.625 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.018 local terms energy: -93.474809 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -231.993233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.993233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.993233 (E_RNA) where: Base-Base interactions energy: -155.424 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.391 local terms energy: -76.178899 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -228.868795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.868795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.868795 (E_RNA) where: Base-Base interactions energy: -151.101 where: short stacking energy: -66.127 Base-Backbone interact. energy: -0.141 local terms energy: -77.626931 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -185.587220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.587220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.587220 (E_RNA) where: Base-Base interactions energy: -114.576 where: short stacking energy: -45.043 Base-Backbone interact. energy: -0.401 local terms energy: -70.610323 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -128.691783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.691783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.691783 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -39.083 Base-Backbone interact. energy: -0.118 local terms energy: -62.173591 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -4.927 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: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -108.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.727953 (E_RNA) where: Base-Base interactions energy: -39.531 where: short stacking energy: -39.531 Base-Backbone interact. energy: -0.113 local terms energy: -69.084787 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -137.164981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.164981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.164981 (E_RNA) where: Base-Base interactions energy: -70.868 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.368 local terms energy: -65.928809 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -9.870 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -95.237828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.237828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.237828 (E_RNA) where: Base-Base interactions energy: -33.619 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.133 local terms energy: -61.485933 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -5.010 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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -81.885258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.885258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.885258 (E_RNA) where: Base-Base interactions energy: -22.224 where: short stacking energy: -13.491 Base-Backbone interact. energy: -0.142 local terms energy: -59.518746 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: 4.717 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -265.593757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593757 (E_RNA) where: Base-Base interactions energy: -168.121 where: short stacking energy: -80.421 Base-Backbone interact. energy: -3.330 local terms energy: -94.143173 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -27.035 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -265.777253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.777253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.777253 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -79.220 Base-Backbone interact. energy: 0.125 local terms energy: -91.589112 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -227.547978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.547978 (E_RNA) where: Base-Base interactions energy: -146.540 where: short stacking energy: -69.464 Base-Backbone interact. energy: 1.124 local terms energy: -82.131693 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -207.211078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.211078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.211078 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -62.355 Base-Backbone interact. energy: -0.122 local terms energy: -74.912972 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -203.401099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.401099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.401099 (E_RNA) where: Base-Base interactions energy: -119.990 where: short stacking energy: -50.703 Base-Backbone interact. energy: -0.016 local terms energy: -83.394533 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -115.769052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.769052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.769052 (E_RNA) where: Base-Base interactions energy: -58.882 where: short stacking energy: -34.641 Base-Backbone interact. energy: -0.254 local terms energy: -56.632680 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -93.978467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.978467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.978467 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -34.685 Base-Backbone interact. energy: -0.079 local terms energy: -57.589373 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -9.719 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: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -94.781756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.781756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.781756 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.192 local terms energy: -54.011118 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -107.693620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.693620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.693620 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -33.887 Base-Backbone interact. energy: -0.386 local terms energy: -64.776345 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -91.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.899688 (E_RNA) where: Base-Base interactions energy: -42.056 where: short stacking energy: -38.241 Base-Backbone interact. energy: -0.556 local terms energy: -49.287465 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -0.028 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -267.580198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.580198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.580198 (E_RNA) where: Base-Base interactions energy: -177.639 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.070 local terms energy: -89.870715 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -244.636231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.636231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.636231 (E_RNA) where: Base-Base interactions energy: -149.381 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.096 local terms energy: -95.158588 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -230.032894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.032894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.032894 (E_RNA) where: Base-Base interactions energy: -146.690 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.465 local terms energy: -82.877734 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -11.433 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -194.541754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.541754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.541754 (E_RNA) where: Base-Base interactions energy: -111.494 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.327 local terms energy: -82.720548 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -214.385785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.385785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.385785 (E_RNA) where: Base-Base interactions energy: -139.599 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.024 local terms energy: -74.763492 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -127.332931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.332931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.332931 (E_RNA) where: Base-Base interactions energy: -59.558 where: short stacking energy: -44.733 Base-Backbone interact. energy: -0.977 local terms energy: -66.797730 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -128.758694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.758694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.758694 (E_RNA) where: Base-Base interactions energy: -73.359 where: short stacking energy: -39.994 Base-Backbone interact. energy: -0.187 local terms energy: -55.212758 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -6.602 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -9.143 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -110.812552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.812552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.812552 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.148 local terms energy: -60.858590 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -91.326045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.326045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.326045 (E_RNA) where: Base-Base interactions energy: -36.244 where: short stacking energy: -27.576 Base-Backbone interact. energy: -0.650 local terms energy: -54.431990 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -78.615762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.615762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.615762 (E_RNA) where: Base-Base interactions energy: -25.872 where: short stacking energy: -25.872 Base-Backbone interact. energy: -0.058 local terms energy: -52.685434 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -265.523165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.523165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.523165 (E_RNA) where: Base-Base interactions energy: -169.415 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.856 local terms energy: -95.252172 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -228.667911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.667911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.667911 (E_RNA) where: Base-Base interactions energy: -151.542 where: short stacking energy: -64.338 Base-Backbone interact. energy: -0.363 local terms energy: -76.762415 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -233.984312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.984312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.984312 (E_RNA) where: Base-Base interactions energy: -150.217 where: short stacking energy: -67.515 Base-Backbone interact. energy: 0.836 local terms energy: -84.603693 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -214.438969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.438969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.438969 (E_RNA) where: Base-Base interactions energy: -142.055 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.130 local terms energy: -72.254062 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -200.551844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551844 (E_RNA) where: Base-Base interactions energy: -131.463 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.785 local terms energy: -68.303828 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -11.909 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -120.458139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.458139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.458139 (E_RNA) where: Base-Base interactions energy: -63.119 where: short stacking energy: -33.003 Base-Backbone interact. energy: 0.570 local terms energy: -57.908667 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -155.018214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.018214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.018214 (E_RNA) where: Base-Base interactions energy: -87.453 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.690 local terms energy: -66.875081 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -96.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.295302 (E_RNA) where: Base-Base interactions energy: -33.333 where: short stacking energy: -27.620 Base-Backbone interact. energy: 1.066 local terms energy: -64.028214 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -4.935 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -92.771660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.771660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.771660 (E_RNA) where: Base-Base interactions energy: -30.590 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.080 local terms energy: -62.101128 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -81.944715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.944715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.944715 (E_RNA) where: Base-Base interactions energy: -21.175 where: short stacking energy: -19.857 Base-Backbone interact. energy: 1.802 local terms energy: -62.571859 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -265.049578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.049578 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.361 local terms energy: -95.838643 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -211.575063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.575063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.575063 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.139 local terms energy: -72.033551 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -13.136 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -230.991917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.991917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.991917 (E_RNA) where: Base-Base interactions energy: -143.642 where: short stacking energy: -64.077 Base-Backbone interact. energy: -0.029 local terms energy: -87.320834 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -21.753 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -216.114865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.114865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.114865 (E_RNA) where: Base-Base interactions energy: -131.888 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.233 local terms energy: -83.993385 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -207.967854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.967854 (E_RNA) where: Base-Base interactions energy: -130.590 where: short stacking energy: -66.374 Base-Backbone interact. energy: -1.802 local terms energy: -75.575627 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -20.905 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -102.264962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.264962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.264962 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -25.487 Base-Backbone interact. energy: 1.004 local terms energy: -61.529057 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: 1.440 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -152.324780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.324780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.324780 (E_RNA) where: Base-Base interactions energy: -83.097 where: short stacking energy: -37.882 Base-Backbone interact. energy: 1.169 local terms energy: -70.396004 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -86.210466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.210466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.210466 (E_RNA) where: Base-Base interactions energy: -31.652 where: short stacking energy: -25.662 Base-Backbone interact. energy: 0.131 local terms energy: -54.689470 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -72.911121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.911121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.911121 (E_RNA) where: Base-Base interactions energy: -19.208 where: short stacking energy: -11.260 Base-Backbone interact. energy: 1.185 local terms energy: -54.888409 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -75.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.268222 (E_RNA) where: Base-Base interactions energy: -27.995 where: short stacking energy: -24.735 Base-Backbone interact. energy: -0.935 local terms energy: -46.338684 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -268.247026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.247026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.247026 (E_RNA) where: Base-Base interactions energy: -172.990 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.035 local terms energy: -95.222171 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -15.623 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -228.206997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.206997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.206997 (E_RNA) where: Base-Base interactions energy: -139.468 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.011 local terms energy: -88.727727 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -209.619412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.619412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.619412 (E_RNA) where: Base-Base interactions energy: -130.780 where: short stacking energy: -61.740 Base-Backbone interact. energy: -0.211 local terms energy: -78.628257 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -210.508156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.508156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.508156 (E_RNA) where: Base-Base interactions energy: -133.883 where: short stacking energy: -56.000 Base-Backbone interact. energy: -0.025 local terms energy: -76.600211 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -20.303 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -224.940448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.940448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.940448 (E_RNA) where: Base-Base interactions energy: -140.131 where: short stacking energy: -56.915 Base-Backbone interact. energy: -0.080 local terms energy: -84.728871 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -157.232033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.232033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.232033 (E_RNA) where: Base-Base interactions energy: -90.603 where: short stacking energy: -50.795 Base-Backbone interact. energy: -0.624 local terms energy: -66.005765 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -11.257 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -154.420668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.420668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.420668 (E_RNA) where: Base-Base interactions energy: -85.520 where: short stacking energy: -38.840 Base-Backbone interact. energy: 0.088 local terms energy: -68.987968 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -7.344 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: 85 Temperature: 1.250000 Total energy: -82.493767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.493767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.493767 (E_RNA) where: Base-Base interactions energy: -28.411 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.370 local terms energy: -53.712580 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: 1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -78.889677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.889677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.889677 (E_RNA) where: Base-Base interactions energy: -27.223 where: short stacking energy: -20.613 Base-Backbone interact. energy: -0.179 local terms energy: -51.488289 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -89.100162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.100162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.100162 (E_RNA) where: Base-Base interactions energy: -36.765 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.316 local terms energy: -52.019286 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -261.821882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.821882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.821882 (E_RNA) where: Base-Base interactions energy: -172.086 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.083 local terms energy: -89.653455 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -214.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.536203 (E_RNA) where: Base-Base interactions energy: -136.974 where: short stacking energy: -49.210 Base-Backbone interact. energy: -0.655 local terms energy: -76.907301 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -219.594767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.594767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.594767 (E_RNA) where: Base-Base interactions energy: -143.739 where: short stacking energy: -57.634 Base-Backbone interact. energy: 0.191 local terms energy: -76.047453 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -212.647190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.647190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.647190 (E_RNA) where: Base-Base interactions energy: -134.724 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.379 local terms energy: -77.543943 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -211.142508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.142508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.142508 (E_RNA) where: Base-Base interactions energy: -139.110 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.021 local terms energy: -72.011118 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -164.023675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.023675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.023675 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -50.676 Base-Backbone interact. energy: -0.053 local terms energy: -70.683301 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -9.256 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -102.640042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.640042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.640042 (E_RNA) where: Base-Base interactions energy: -32.191 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.611 local terms energy: -69.838729 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -162.031069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.031069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.031069 (E_RNA) where: Base-Base interactions energy: -89.331 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.275 local terms energy: -72.425334 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -85.777242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.777242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.777242 (E_RNA) where: Base-Base interactions energy: -27.021 where: short stacking energy: -21.557 Base-Backbone interact. energy: -0.180 local terms energy: -58.575473 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -85.914424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.914424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.914424 (E_RNA) where: Base-Base interactions energy: -30.756 where: short stacking energy: -29.030 Base-Backbone interact. energy: -0.155 local terms energy: -55.003216 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -3.837 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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -248.812071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.812071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.812071 (E_RNA) where: Base-Base interactions energy: -160.336 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.389 local terms energy: -88.087023 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -223.744795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.744795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.744795 (E_RNA) where: Base-Base interactions energy: -148.979 where: short stacking energy: -59.684 Base-Backbone interact. energy: 0.557 local terms energy: -75.322788 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -221.964338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.964338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.964338 (E_RNA) where: Base-Base interactions energy: -140.933 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.212 local terms energy: -80.819444 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -222.411901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.411901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.411901 (E_RNA) where: Base-Base interactions energy: -143.362 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.377 local terms energy: -78.673165 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -202.425478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.425478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.425478 (E_RNA) where: Base-Base interactions energy: -125.885 where: short stacking energy: -63.620 Base-Backbone interact. energy: -0.022 local terms energy: -76.519159 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -170.416657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.416657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.416657 (E_RNA) where: Base-Base interactions energy: -94.864 where: short stacking energy: -53.065 Base-Backbone interact. energy: -0.440 local terms energy: -75.112608 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -18.151 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -106.599265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.599265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.599265 (E_RNA) where: Base-Base interactions energy: -41.627 where: short stacking energy: -28.819 Base-Backbone interact. energy: -1.032 local terms energy: -63.940278 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -85.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.797447 (E_RNA) where: Base-Base interactions energy: -37.867 where: short stacking energy: -26.349 Base-Backbone interact. energy: -0.121 local terms energy: -47.809114 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -80.980177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.980177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.980177 (E_RNA) where: Base-Base interactions energy: -34.029 where: short stacking energy: -34.029 Base-Backbone interact. energy: 1.374 local terms energy: -48.324623 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -89.946078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.946078 (E_RNA) where: Base-Base interactions energy: -30.452 where: short stacking energy: -28.492 Base-Backbone interact. energy: 2.158 local terms energy: -61.652459 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -247.754097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.754097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.754097 (E_RNA) where: Base-Base interactions energy: -155.920 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.002 local terms energy: -91.831723 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -223.522026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.522026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.522026 (E_RNA) where: Base-Base interactions energy: -139.657 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.061 local terms energy: -83.804065 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -14.078 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -214.239313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.239313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.239313 (E_RNA) where: Base-Base interactions energy: -137.160 where: short stacking energy: -52.582 Base-Backbone interact. energy: -0.137 local terms energy: -76.941728 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -208.378173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.378173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.378173 (E_RNA) where: Base-Base interactions energy: -133.243 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.125 local terms energy: -75.010593 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -13.537 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: 88 Temperature: 1.100000 Total energy: -207.532417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.532417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.532417 (E_RNA) where: Base-Base interactions energy: -123.391 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.001 local terms energy: -84.139688 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -172.114475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.114475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.114475 (E_RNA) where: Base-Base interactions energy: -106.563 where: short stacking energy: -41.873 Base-Backbone interact. energy: -0.351 local terms energy: -65.200086 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -6.149 flat angles P-C4'-P energy: -14.541 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -105.536024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.536024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.536024 (E_RNA) where: Base-Base interactions energy: -39.038 where: short stacking energy: -29.164 Base-Backbone interact. energy: -0.425 local terms energy: -66.072576 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -100.414807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.414807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.414807 (E_RNA) where: Base-Base interactions energy: -37.956 where: short stacking energy: -24.299 Base-Backbone interact. energy: -1.194 local terms energy: -61.264751 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -85.865167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.865167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.865167 (E_RNA) where: Base-Base interactions energy: -20.688 where: short stacking energy: -20.737 Base-Backbone interact. energy: -0.102 local terms energy: -65.075486 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -6.742 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -94.753021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.753021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.753021 (E_RNA) where: Base-Base interactions energy: -33.571 where: short stacking energy: -29.050 Base-Backbone interact. energy: -0.361 local terms energy: -60.821138 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -248.807097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.807097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.807097 (E_RNA) where: Base-Base interactions energy: -150.907 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.080 local terms energy: -97.819621 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -217.511523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.511523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511523 (E_RNA) where: Base-Base interactions energy: -147.896 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.103 local terms energy: -69.512539 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -223.906211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.906211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.906211 (E_RNA) where: Base-Base interactions energy: -138.606 where: short stacking energy: -65.605 Base-Backbone interact. energy: -0.295 local terms energy: -85.005960 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -220.081120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.081120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.081120 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -49.841 Base-Backbone interact. energy: -0.710 local terms energy: -82.637575 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -204.069139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.069139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.069139 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.330 local terms energy: -71.700438 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -153.236268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.236268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.236268 (E_RNA) where: Base-Base interactions energy: -87.015 where: short stacking energy: -43.663 Base-Backbone interact. energy: -0.113 local terms energy: -66.108496 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -102.132040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.132040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.132040 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -32.120 Base-Backbone interact. energy: -0.707 local terms energy: -60.635246 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -90.176479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.176479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.176479 (E_RNA) where: Base-Base interactions energy: -25.259 where: short stacking energy: -22.051 Base-Backbone interact. energy: -0.334 local terms energy: -64.583183 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -81.407290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.407290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.407290 (E_RNA) where: Base-Base interactions energy: -30.663 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.046 local terms energy: -50.698264 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -84.786186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.786186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.786186 (E_RNA) where: Base-Base interactions energy: -32.461 where: short stacking energy: -21.266 Base-Backbone interact. energy: -0.393 local terms energy: -51.931787 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -1.675 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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -253.358330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.358330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.358330 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -73.783 Base-Backbone interact. energy: -0.357 local terms energy: -92.424888 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -222.453031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.453031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.453031 (E_RNA) where: Base-Base interactions energy: -139.550 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.035 local terms energy: -82.867787 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -226.925461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925461 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.073 local terms energy: -82.576045 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -218.562478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.562478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.562478 (E_RNA) where: Base-Base interactions energy: -142.653 where: short stacking energy: -71.312 Base-Backbone interact. energy: -1.881 local terms energy: -74.028454 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -14.407 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -146.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.507675 (E_RNA) where: Base-Base interactions energy: -79.875 where: short stacking energy: -57.667 Base-Backbone interact. energy: -0.106 local terms energy: -66.526016 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -9.493 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -193.649670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.649670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.649670 (E_RNA) where: Base-Base interactions energy: -120.328 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.245 local terms energy: -73.077309 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -13.065 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -103.026589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.026589 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -26.564 Base-Backbone interact. energy: -1.159 local terms energy: -64.258656 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -5.075 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -105.051686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.051686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.051686 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -31.701 Base-Backbone interact. energy: -0.123 local terms energy: -48.061260 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -7.042 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -2.251 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -82.727820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.727820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.727820 (E_RNA) where: Base-Base interactions energy: -31.424 where: short stacking energy: -22.615 Base-Backbone interact. energy: -0.277 local terms energy: -51.027395 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -93.788058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.788058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.788058 (E_RNA) where: Base-Base interactions energy: -27.866 where: short stacking energy: -27.866 Base-Backbone interact. energy: 0.727 local terms energy: -66.649230 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -267.467665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.467665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.467665 (E_RNA) where: Base-Base interactions energy: -171.438 where: short stacking energy: -80.920 Base-Backbone interact. energy: -0.331 local terms energy: -95.698842 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -239.937447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937447 (E_RNA) where: Base-Base interactions energy: -151.934 where: short stacking energy: -69.907 Base-Backbone interact. energy: 0.107 local terms energy: -88.109525 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -216.069336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.069336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.069336 (E_RNA) where: Base-Base interactions energy: -134.687 where: short stacking energy: -65.027 Base-Backbone interact. energy: 0.283 local terms energy: -81.665118 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -18.459 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -239.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.052520 (E_RNA) where: Base-Base interactions energy: -156.844 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.345 local terms energy: -81.864257 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.435 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -130.746305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.746305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.746305 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -42.754 Base-Backbone interact. energy: 1.464 local terms energy: -71.251147 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -8.746 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -171.172880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.172880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.172880 (E_RNA) where: Base-Base interactions energy: -100.556 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.300 local terms energy: -70.317189 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -11.284 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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -106.878521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.878521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.878521 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -34.158 Base-Backbone interact. energy: -0.122 local terms energy: -63.539741 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -10.053 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -91.096997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.096997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.096997 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -32.897 Base-Backbone interact. energy: -0.234 local terms energy: -56.610227 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -2.922 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -87.339815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.339815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.339815 (E_RNA) where: Base-Base interactions energy: -39.091 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.154 local terms energy: -48.095604 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -79.680442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.680442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.680442 (E_RNA) where: Base-Base interactions energy: -21.119 where: short stacking energy: -21.119 Base-Backbone interact. energy: -0.225 local terms energy: -58.335799 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.715 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -264.659623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.659623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.659623 (E_RNA) where: Base-Base interactions energy: -171.549 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.045 local terms energy: -93.065615 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -242.917713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.917713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917713 (E_RNA) where: Base-Base interactions energy: -153.958 where: short stacking energy: -70.972 Base-Backbone interact. energy: 0.016 local terms energy: -88.975369 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -247.673902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.673902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.673902 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -70.852 Base-Backbone interact. energy: 1.770 local terms energy: -79.832229 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -205.972390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.972390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.972390 (E_RNA) where: Base-Base interactions energy: -130.935 where: short stacking energy: -61.911 Base-Backbone interact. energy: -0.439 local terms energy: -74.598965 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -160.509045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.509045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.509045 (E_RNA) where: Base-Base interactions energy: -93.023 where: short stacking energy: -42.766 Base-Backbone interact. energy: -0.191 local terms energy: -67.295452 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -108.869728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.869728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.869728 (E_RNA) where: Base-Base interactions energy: -51.434 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.355 local terms energy: -57.080827 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -125.430251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.430251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.430251 (E_RNA) where: Base-Base interactions energy: -61.538 where: short stacking energy: -32.296 Base-Backbone interact. energy: -0.133 local terms energy: -63.759304 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -9.214 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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -96.458537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.458537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.458537 (E_RNA) where: Base-Base interactions energy: -31.987 where: short stacking energy: -28.856 Base-Backbone interact. energy: -0.190 local terms energy: -64.281527 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -80.738918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.738918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.738918 (E_RNA) where: Base-Base interactions energy: -19.755 where: short stacking energy: -19.755 Base-Backbone interact. energy: -0.053 local terms energy: -60.931110 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -84.073504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.073504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.073504 (E_RNA) where: Base-Base interactions energy: -29.415 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.235 local terms energy: -54.423805 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -264.317031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.317031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.317031 (E_RNA) where: Base-Base interactions energy: -170.987 where: short stacking energy: -81.805 Base-Backbone interact. energy: -1.104 local terms energy: -92.226757 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -256.197367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.197367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.197367 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -77.343 Base-Backbone interact. energy: -0.050 local terms energy: -84.817671 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -223.087911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.087911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.087911 (E_RNA) where: Base-Base interactions energy: -142.169 where: short stacking energy: -64.511 Base-Backbone interact. energy: 0.002 local terms energy: -80.921588 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -208.058218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.058218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.058218 (E_RNA) where: Base-Base interactions energy: -134.982 where: short stacking energy: -66.212 Base-Backbone interact. energy: -0.288 local terms energy: -72.787960 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -16.948 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -157.367416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.367416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.367416 (E_RNA) where: Base-Base interactions energy: -93.436 where: short stacking energy: -42.055 Base-Backbone interact. energy: -1.156 local terms energy: -62.775446 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -3.739 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -138.329463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.329463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.329463 (E_RNA) where: Base-Base interactions energy: -75.826 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.202 local terms energy: -62.300866 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -95.795343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.795343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795343 (E_RNA) where: Base-Base interactions energy: -27.658 where: short stacking energy: -27.658 Base-Backbone interact. energy: -0.039 local terms energy: -68.098958 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -4.420 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -88.961198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.961198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.961198 (E_RNA) where: Base-Base interactions energy: -26.764 where: short stacking energy: -25.665 Base-Backbone interact. energy: 0.215 local terms energy: -62.411719 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -6.101 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -86.198225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.198225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.198225 (E_RNA) where: Base-Base interactions energy: -31.728 where: short stacking energy: -28.586 Base-Backbone interact. energy: -0.416 local terms energy: -54.054011 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -84.882622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.882622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.882622 (E_RNA) where: Base-Base interactions energy: -29.274 where: short stacking energy: -28.270 Base-Backbone interact. energy: 0.217 local terms energy: -55.826341 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -6.460 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -261.924214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.924214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924214 (E_RNA) where: Base-Base interactions energy: -172.790 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.159 local terms energy: -88.975366 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -255.441118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.441118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.441118 (E_RNA) where: Base-Base interactions energy: -166.720 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.042 local terms energy: -88.678306 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -236.100402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.100402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.100402 (E_RNA) where: Base-Base interactions energy: -147.922 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.032 local terms energy: -88.146454 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -196.088234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088234 (E_RNA) where: Base-Base interactions energy: -117.579 where: short stacking energy: -51.879 Base-Backbone interact. energy: 1.427 local terms energy: -79.935934 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -16.121 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -161.741438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.741438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.741438 (E_RNA) where: Base-Base interactions energy: -81.999 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.181 local terms energy: -79.560993 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -154.049020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.049020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.049020 (E_RNA) where: Base-Base interactions energy: -92.276 where: short stacking energy: -49.960 Base-Backbone interact. energy: -0.397 local terms energy: -61.376419 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -120.644667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.644667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.644667 (E_RNA) where: Base-Base interactions energy: -55.142 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.397 local terms energy: -65.105729 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -13.966 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -99.608431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.608431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.608431 (E_RNA) where: Base-Base interactions energy: -39.827 where: short stacking energy: -30.392 Base-Backbone interact. energy: -1.323 local terms energy: -58.458877 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -81.778328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.778328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.778328 (E_RNA) where: Base-Base interactions energy: -22.311 where: short stacking energy: -20.979 Base-Backbone interact. energy: 0.043 local terms energy: -59.510738 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -78.144249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.144249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.144249 (E_RNA) where: Base-Base interactions energy: -25.694 where: short stacking energy: -25.218 Base-Backbone interact. energy: -0.131 local terms energy: -52.319284 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -254.962072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.962072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.962072 (E_RNA) where: Base-Base interactions energy: -156.699 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.125 local terms energy: -98.138156 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -237.089162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.089162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.089162 (E_RNA) where: Base-Base interactions energy: -153.407 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.232 local terms energy: -83.450067 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.680 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: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -259.893337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.893337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.893337 (E_RNA) where: Base-Base interactions energy: -162.964 where: short stacking energy: -82.107 Base-Backbone interact. energy: -0.437 local terms energy: -96.492073 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -193.809050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.809050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.809050 (E_RNA) where: Base-Base interactions energy: -114.920 where: short stacking energy: -49.862 Base-Backbone interact. energy: -0.069 local terms energy: -78.820670 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -171.192408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.192408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.192408 (E_RNA) where: Base-Base interactions energy: -99.450 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.215 local terms energy: -71.527923 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -166.803851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.803851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.803851 (E_RNA) where: Base-Base interactions energy: -97.556 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.496 local terms energy: -68.751322 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -105.754391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.754391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.754391 (E_RNA) where: Base-Base interactions energy: -42.442 where: short stacking energy: -25.878 Base-Backbone interact. energy: 0.305 local terms energy: -63.617468 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -88.182499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.182499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.182499 (E_RNA) where: Base-Base interactions energy: -32.858 where: short stacking energy: -29.740 Base-Backbone interact. energy: 1.039 local terms energy: -56.363731 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -85.301042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.301042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.301042 (E_RNA) where: Base-Base interactions energy: -30.004 where: short stacking energy: -18.943 Base-Backbone interact. energy: -0.497 local terms energy: -54.800596 where: bonds (distance) C4'-P energy: -7.876 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -84.302013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.302013 (E_RNA) where: Base-Base interactions energy: -23.221 where: short stacking energy: -22.728 Base-Backbone interact. energy: -0.014 local terms energy: -61.067306 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -258.422733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.422733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.422733 (E_RNA) where: Base-Base interactions energy: -164.337 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.586 local terms energy: -93.499988 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -231.295955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.295955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.295955 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.430 local terms energy: -81.716768 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -221.828609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828609 (E_RNA) where: Base-Base interactions energy: -146.838 where: short stacking energy: -58.389 Base-Backbone interact. energy: -0.141 local terms energy: -74.850184 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -235.187610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.187610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.187610 (E_RNA) where: Base-Base interactions energy: -144.935 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.476 local terms energy: -89.776133 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -163.811946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.811946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.811946 (E_RNA) where: Base-Base interactions energy: -90.078 where: short stacking energy: -45.887 Base-Backbone interact. energy: -0.109 local terms energy: -73.625361 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -184.256161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.256161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.256161 (E_RNA) where: Base-Base interactions energy: -110.024 where: short stacking energy: -46.474 Base-Backbone interact. energy: 1.012 local terms energy: -75.245006 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -12.780 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: 96 Temperature: 1.200000 Total energy: -94.969958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.969958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.969958 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.118 local terms energy: -58.958148 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -3.399 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: 96 Temperature: 1.250000 Total energy: -91.106978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.106978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.106978 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -18.809 Base-Backbone interact. energy: 1.216 local terms energy: -57.547004 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -84.468802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.468802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.468802 (E_RNA) where: Base-Base interactions energy: -34.170 where: short stacking energy: -28.048 Base-Backbone interact. energy: 1.125 local terms energy: -51.424386 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -92.218460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.218460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.218460 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -21.723 Base-Backbone interact. energy: -0.278 local terms energy: -57.964137 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -1.698 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -256.454745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.454745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.454745 (E_RNA) where: Base-Base interactions energy: -159.833 where: short stacking energy: -82.154 Base-Backbone interact. energy: -2.278 local terms energy: -94.344523 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -213.855282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.855282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.855282 (E_RNA) where: Base-Base interactions energy: -132.835 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.115 local terms energy: -80.905256 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -219.877365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.877365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.877365 (E_RNA) where: Base-Base interactions energy: -135.870 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.226 local terms energy: -83.781158 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -235.670775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.670775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.670775 (E_RNA) where: Base-Base interactions energy: -150.351 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.734 local terms energy: -84.586341 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -8.735 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -167.393871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.393871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.393871 (E_RNA) where: Base-Base interactions energy: -90.593 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.013 local terms energy: -76.788274 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -154.418267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418267 (E_RNA) where: Base-Base interactions energy: -86.774 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.347 local terms energy: -67.297143 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -105.980590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.980590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.980590 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -36.371 Base-Backbone interact. energy: -0.458 local terms energy: -69.151780 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -90.343858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.343858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.343858 (E_RNA) where: Base-Base interactions energy: -28.425 where: short stacking energy: -23.323 Base-Backbone interact. energy: -0.351 local terms energy: -61.567665 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -3.448 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -93.191886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.191886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.191886 (E_RNA) where: Base-Base interactions energy: -37.747 where: short stacking energy: -17.464 Base-Backbone interact. energy: 2.093 local terms energy: -57.538042 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -73.606105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.606105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.606105 (E_RNA) where: Base-Base interactions energy: -23.782 where: short stacking energy: -18.791 Base-Backbone interact. energy: -0.150 local terms energy: -49.674123 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: 1.204 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -262.028088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.028088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.028088 (E_RNA) where: Base-Base interactions energy: -171.448 where: short stacking energy: -84.599 Base-Backbone interact. energy: -1.957 local terms energy: -88.623298 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -226.928301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.928301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.928301 (E_RNA) where: Base-Base interactions energy: -143.363 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.140 local terms energy: -83.425790 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -242.399192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.399192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.399192 (E_RNA) where: Base-Base interactions energy: -149.926 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.027 local terms energy: -92.445341 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -216.805297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.805297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.805297 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.350 local terms energy: -83.839559 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -21.746 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -171.081920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.081920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.081920 (E_RNA) where: Base-Base interactions energy: -94.786 where: short stacking energy: -51.297 Base-Backbone interact. energy: 1.200 local terms energy: -77.495580 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -159.998776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.998776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.998776 (E_RNA) where: Base-Base interactions energy: -93.725 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.369 local terms energy: -65.903825 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -104.658786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658786 (E_RNA) where: Base-Base interactions energy: -40.507 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.189 local terms energy: -63.962469 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -83.795727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.795727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.795727 (E_RNA) where: Base-Base interactions energy: -27.728 where: short stacking energy: -21.818 Base-Backbone interact. energy: 4.267 local terms energy: -60.334399 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: 3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -95.920716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.920716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.920716 (E_RNA) where: Base-Base interactions energy: -33.255 where: short stacking energy: -23.951 Base-Backbone interact. energy: -0.327 local terms energy: -62.338965 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -3.136 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -81.950040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.950040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.950040 (E_RNA) where: Base-Base interactions energy: -39.679 where: short stacking energy: -28.397 Base-Backbone interact. energy: 0.211 local terms energy: -42.481857 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -0.291 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -259.812368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.812368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.812368 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -84.455 Base-Backbone interact. energy: -2.933 local terms energy: -94.861007 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -263.375305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.375305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.375305 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.625 local terms energy: -96.050202 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -219.980564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.980564 (E_RNA) where: Base-Base interactions energy: -138.119 where: short stacking energy: -61.104 Base-Backbone interact. energy: 0.278 local terms energy: -82.139230 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -199.637763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.637763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.637763 (E_RNA) where: Base-Base interactions energy: -116.389 where: short stacking energy: -62.608 Base-Backbone interact. energy: -1.219 local terms energy: -82.029545 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -213.502731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.502731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.502731 (E_RNA) where: Base-Base interactions energy: -134.810 where: short stacking energy: -56.191 Base-Backbone interact. energy: -1.730 local terms energy: -76.961816 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -179.409660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.409660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.409660 (E_RNA) where: Base-Base interactions energy: -109.974 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.159 local terms energy: -69.277193 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -100.835531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.835531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.835531 (E_RNA) where: Base-Base interactions energy: -47.337 where: short stacking energy: -22.245 Base-Backbone interact. energy: -0.165 local terms energy: -53.333517 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -4.684 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -107.930210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.930210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.930210 (E_RNA) where: Base-Base interactions energy: -52.695 where: short stacking energy: -24.868 Base-Backbone interact. energy: -0.236 local terms energy: -54.999494 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: 3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -91.483263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.483263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.483263 (E_RNA) where: Base-Base interactions energy: -27.154 where: short stacking energy: -27.154 Base-Backbone interact. energy: -0.223 local terms energy: -64.106594 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -90.188316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.188316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.188316 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.032 local terms energy: -55.437875 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -8.679 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: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -261.986663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.986663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.986663 (E_RNA) where: Base-Base interactions energy: -169.651 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.022 local terms energy: -92.313800 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -254.377990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.377990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.377990 (E_RNA) where: Base-Base interactions energy: -168.752 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.089 local terms energy: -85.537239 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -215.505812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.505812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.505812 (E_RNA) where: Base-Base interactions energy: -138.137 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.018 local terms energy: -77.350900 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -182.607331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.607331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.607331 (E_RNA) where: Base-Base interactions energy: -104.553 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.120 local terms energy: -77.934756 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -215.347367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.347367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.347367 (E_RNA) where: Base-Base interactions energy: -136.878 where: short stacking energy: -64.503 Base-Backbone interact. energy: -0.611 local terms energy: -77.858954 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -206.924917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.924917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.924917 (E_RNA) where: Base-Base interactions energy: -135.530 where: short stacking energy: -57.952 Base-Backbone interact. energy: -1.333 local terms energy: -70.061853 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -13.168 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: 100 Temperature: 1.200000 Total energy: -91.647018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.647018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.647018 (E_RNA) where: Base-Base interactions energy: -32.701 where: short stacking energy: -29.104 Base-Backbone interact. energy: -0.253 local terms energy: -58.692277 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -91.480029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.480029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.480029 (E_RNA) where: Base-Base interactions energy: -34.910 where: short stacking energy: -28.388 Base-Backbone interact. energy: -0.903 local terms energy: -55.667155 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -0.978 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -90.148380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.148380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.148380 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.261 local terms energy: -56.908100 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -100.961069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.961069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.961069 (E_RNA) where: Base-Base interactions energy: -41.332 where: short stacking energy: -28.145 Base-Backbone interact. energy: -0.148 local terms energy: -59.480954 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -264.851911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.851911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.851911 (E_RNA) where: Base-Base interactions energy: -162.754 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.166 local terms energy: -101.931924 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -252.478230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.478230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.478230 (E_RNA) where: Base-Base interactions energy: -156.245 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.047 local terms energy: -96.185606 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -218.048420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.048420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.048420 (E_RNA) where: Base-Base interactions energy: -138.295 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.165 local terms energy: -79.588014 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -15.338 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: 101 Temperature: 1.050000 Total energy: -218.773098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.773098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.773098 (E_RNA) where: Base-Base interactions energy: -135.107 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.271 local terms energy: -83.395628 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -186.719143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.719143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.719143 (E_RNA) where: Base-Base interactions energy: -110.470 where: short stacking energy: -64.330 Base-Backbone interact. energy: -0.070 local terms energy: -76.178730 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.370 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -225.993926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.993926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.993926 (E_RNA) where: Base-Base interactions energy: -140.176 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.754 local terms energy: -85.064311 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -103.574114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.574114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.574114 (E_RNA) where: Base-Base interactions energy: -41.299 where: short stacking energy: -31.443 Base-Backbone interact. energy: -1.310 local terms energy: -60.964935 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -94.447853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.447853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.447853 (E_RNA) where: Base-Base interactions energy: -43.728 where: short stacking energy: -40.548 Base-Backbone interact. energy: 0.269 local terms energy: -50.989351 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -2.677 tors. eta vs tors. theta energy: -5.179 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -89.655729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.655729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655729 (E_RNA) where: Base-Base interactions energy: -37.030 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.227 local terms energy: -52.398445 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -89.726254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.726254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.726254 (E_RNA) where: Base-Base interactions energy: -31.944 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.066 local terms energy: -57.715890 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -261.682234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.682234 (E_RNA) where: Base-Base interactions energy: -165.739 where: short stacking energy: -82.698 Base-Backbone interact. energy: -1.476 local terms energy: -94.467050 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -257.539869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.539869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.539869 (E_RNA) where: Base-Base interactions energy: -167.096 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.449 local terms energy: -89.994835 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -208.401135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.401135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.401135 (E_RNA) where: Base-Base interactions energy: -129.128 where: short stacking energy: -58.603 Base-Backbone interact. energy: -1.636 local terms energy: -77.637022 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -15.078 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: 102 Temperature: 1.050000 Total energy: -220.437105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.437105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.437105 (E_RNA) where: Base-Base interactions energy: -152.259 where: short stacking energy: -57.951 Base-Backbone interact. energy: -0.149 local terms energy: -68.028961 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -208.216923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.216923 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -60.266 Base-Backbone interact. energy: -0.196 local terms energy: -66.132087 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -164.825551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.825551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.825551 (E_RNA) where: Base-Base interactions energy: -100.173 where: short stacking energy: -37.415 Base-Backbone interact. energy: -0.636 local terms energy: -64.016988 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -108.819082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.819082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.819082 (E_RNA) where: Base-Base interactions energy: -33.917 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.103 local terms energy: -74.798750 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -13.065 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -97.461503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.461503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.461503 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -35.844 Base-Backbone interact. energy: -0.198 local terms energy: -61.189829 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -77.297545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.297545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.297545 (E_RNA) where: Base-Base interactions energy: -24.714 where: short stacking energy: -21.564 Base-Backbone interact. energy: 0.632 local terms energy: -53.215169 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -89.049479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.049479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.049479 (E_RNA) where: Base-Base interactions energy: -34.973 where: short stacking energy: -15.404 Base-Backbone interact. energy: -0.372 local terms energy: -53.704291 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -3.030 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -259.112269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.112269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.112269 (E_RNA) where: Base-Base interactions energy: -160.775 where: short stacking energy: -78.304 Base-Backbone interact. energy: -2.660 local terms energy: -95.677174 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -257.420437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.420437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.420437 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -75.808 Base-Backbone interact. energy: -1.091 local terms energy: -86.446254 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -235.462386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.462386 (E_RNA) where: Base-Base interactions energy: -155.194 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.463 local terms energy: -79.805545 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -15.857 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -214.252981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.252981 (E_RNA) where: Base-Base interactions energy: -139.068 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.163 local terms energy: -75.022680 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -217.391517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.391517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.391517 (E_RNA) where: Base-Base interactions energy: -138.015 where: short stacking energy: -54.256 Base-Backbone interact. energy: -0.297 local terms energy: -79.079207 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -13.593 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -186.058047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.058047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.058047 (E_RNA) where: Base-Base interactions energy: -108.390 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.007 local terms energy: -77.660967 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -104.946466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.946466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.946466 (E_RNA) where: Base-Base interactions energy: -47.242 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.172 local terms energy: -57.531743 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -99.536437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.536437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536437 (E_RNA) where: Base-Base interactions energy: -37.012 where: short stacking energy: -37.012 Base-Backbone interact. energy: -1.129 local terms energy: -61.396119 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -7.207 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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -91.438386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.438386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.438386 (E_RNA) where: Base-Base interactions energy: -33.148 where: short stacking energy: -24.111 Base-Backbone interact. energy: -0.245 local terms energy: -58.045956 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -1.419 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -87.605404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.605404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.605404 (E_RNA) where: Base-Base interactions energy: -32.292 where: short stacking energy: -31.924 Base-Backbone interact. energy: 0.686 local terms energy: -55.999772 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -263.442330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.442330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.442330 (E_RNA) where: Base-Base interactions energy: -168.156 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.230 local terms energy: -95.056146 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -251.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.708700 (E_RNA) where: Base-Base interactions energy: -161.442 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.057 local terms energy: -90.209713 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -22.563 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -218.534560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.534560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.534560 (E_RNA) where: Base-Base interactions energy: -140.782 where: short stacking energy: -51.192 Base-Backbone interact. energy: 0.874 local terms energy: -78.627195 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.239 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: 104 Temperature: 1.050000 Total energy: -223.853486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.853486 (E_RNA) where: Base-Base interactions energy: -138.561 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.572 local terms energy: -84.720266 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -228.279134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.279134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.279134 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.875 local terms energy: -81.440334 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -22.039 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -149.858516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.858516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.858516 (E_RNA) where: Base-Base interactions energy: -87.603 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.558 local terms energy: -61.697874 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -97.187356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.187356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.187356 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -33.581 Base-Backbone interact. energy: -0.129 local terms energy: -61.336421 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -95.143516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.143516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.143516 (E_RNA) where: Base-Base interactions energy: -32.543 where: short stacking energy: -31.110 Base-Backbone interact. energy: 1.761 local terms energy: -64.361510 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -7.211 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -98.501367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.501367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.501367 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -27.298 Base-Backbone interact. energy: -0.011 local terms energy: -65.413735 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -82.781434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.781434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.781434 (E_RNA) where: Base-Base interactions energy: -23.219 where: short stacking energy: -14.452 Base-Backbone interact. energy: 3.480 local terms energy: -63.042639 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -263.258243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.258243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.258243 (E_RNA) where: Base-Base interactions energy: -171.434 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.023 local terms energy: -91.801350 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -22.854 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -259.531561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.531561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.531561 (E_RNA) where: Base-Base interactions energy: -177.881 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.004 local terms energy: -81.646592 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -226.773295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.773295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.773295 (E_RNA) where: Base-Base interactions energy: -147.302 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.272 local terms energy: -79.199343 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -212.460132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.460132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.460132 (E_RNA) where: Base-Base interactions energy: -144.869 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.015 local terms energy: -67.576328 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -198.490160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.490160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.490160 (E_RNA) where: Base-Base interactions energy: -129.599 where: short stacking energy: -54.163 Base-Backbone interact. energy: -0.663 local terms energy: -68.227436 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -15.069 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -164.081995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.081995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.081995 (E_RNA) where: Base-Base interactions energy: -91.264 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.086 local terms energy: -72.732725 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -93.336127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.336127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.336127 (E_RNA) where: Base-Base interactions energy: -29.217 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.329 local terms energy: -63.790906 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -92.826433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.826433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.826433 (E_RNA) where: Base-Base interactions energy: -37.253 where: short stacking energy: -27.377 Base-Backbone interact. energy: -0.090 local terms energy: -55.483992 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -86.842597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.842597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.842597 (E_RNA) where: Base-Base interactions energy: -29.711 where: short stacking energy: -24.531 Base-Backbone interact. energy: -0.339 local terms energy: -56.793118 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -85.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.535213 (E_RNA) where: Base-Base interactions energy: -32.662 where: short stacking energy: -32.662 Base-Backbone interact. energy: -0.040 local terms energy: -52.833102 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: 0.299 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -258.686437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.686437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.686437 (E_RNA) where: Base-Base interactions energy: -167.788 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.008 local terms energy: -90.890727 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -24.666 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -265.038445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.038445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.038445 (E_RNA) where: Base-Base interactions energy: -171.996 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.136 local terms energy: -92.906388 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -236.480305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.480305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.480305 (E_RNA) where: Base-Base interactions energy: -147.610 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.412 local terms energy: -88.458399 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -212.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.851090 (E_RNA) where: Base-Base interactions energy: -140.356 where: short stacking energy: -65.065 Base-Backbone interact. energy: -0.340 local terms energy: -72.155596 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -14.359 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -215.053525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.053525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.053525 (E_RNA) where: Base-Base interactions energy: -139.107 where: short stacking energy: -58.316 Base-Backbone interact. energy: 0.779 local terms energy: -76.725728 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -163.271154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.271154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.271154 (E_RNA) where: Base-Base interactions energy: -92.506 where: short stacking energy: -58.428 Base-Backbone interact. energy: 0.988 local terms energy: -71.753118 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -92.857052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857052 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -34.964 Base-Backbone interact. energy: -0.059 local terms energy: -57.833400 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -0.918 tors. eta vs tors. theta energy: -8.009 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -101.686770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.686770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.686770 (E_RNA) where: Base-Base interactions energy: -32.916 where: short stacking energy: -23.524 Base-Backbone interact. energy: 0.001 local terms energy: -68.771542 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -100.310737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.310737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.310737 (E_RNA) where: Base-Base interactions energy: -40.364 where: short stacking energy: -37.079 Base-Backbone interact. energy: 0.743 local terms energy: -60.689528 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -92.373882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.373882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.373882 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -32.915 Base-Backbone interact. energy: 1.616 local terms energy: -60.805551 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -260.268198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.268198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.268198 (E_RNA) where: Base-Base interactions energy: -167.051 where: short stacking energy: -84.706 Base-Backbone interact. energy: -1.278 local terms energy: -91.939269 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -24.920 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: 107 Temperature: 0.950000 Total energy: -243.103140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.103140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.103140 (E_RNA) where: Base-Base interactions energy: -158.209 where: short stacking energy: -72.519 Base-Backbone interact. energy: -0.327 local terms energy: -84.567158 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -253.124344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.124344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.124344 (E_RNA) where: Base-Base interactions energy: -165.697 where: short stacking energy: -74.108 Base-Backbone interact. energy: -0.092 local terms energy: -87.335587 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -213.936629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.936629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.936629 (E_RNA) where: Base-Base interactions energy: -140.764 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.228 local terms energy: -72.944109 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -167.989490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.989490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.989490 (E_RNA) where: Base-Base interactions energy: -101.986 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.179 local terms energy: -65.824420 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -4.412 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: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -168.339954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.339954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.339954 (E_RNA) where: Base-Base interactions energy: -92.443 where: short stacking energy: -42.454 Base-Backbone interact. energy: -2.642 local terms energy: -73.255669 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -13.625 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: 107 Temperature: 1.200000 Total energy: -126.144902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.144902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.144902 (E_RNA) where: Base-Base interactions energy: -75.207 where: short stacking energy: -44.889 Base-Backbone interact. energy: -1.318 local terms energy: -49.619795 where: bonds (distance) C4'-P energy: -4.776 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -93.644382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.644382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.644382 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -32.728 Base-Backbone interact. energy: -0.936 local terms energy: -59.918772 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -91.438536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.438536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.438536 (E_RNA) where: Base-Base interactions energy: -27.031 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.575 local terms energy: -63.832018 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -88.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.815508 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -24.641 Base-Backbone interact. energy: -0.419 local terms energy: -49.017740 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -250.924937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.924937 (E_RNA) where: Base-Base interactions energy: -165.682 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.154 local terms energy: -85.089351 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -250.788208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.788208 (E_RNA) where: Base-Base interactions energy: -156.852 where: short stacking energy: -75.646 Base-Backbone interact. energy: -0.018 local terms energy: -93.919170 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -25.235 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -254.214733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.214733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.214733 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -78.608 Base-Backbone interact. energy: 0.692 local terms energy: -85.562697 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -23.839 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -209.905671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.905671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.905671 (E_RNA) where: Base-Base interactions energy: -130.101 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.244 local terms energy: -79.561066 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -165.872315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.872315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.872315 (E_RNA) where: Base-Base interactions energy: -98.219 where: short stacking energy: -45.197 Base-Backbone interact. energy: 2.371 local terms energy: -70.023623 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -159.652948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.652948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.652948 (E_RNA) where: Base-Base interactions energy: -87.902 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.182 local terms energy: -71.568294 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -145.439015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.439015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.439015 (E_RNA) where: Base-Base interactions energy: -76.868 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.302 local terms energy: -68.269214 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -98.750912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.750912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.750912 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -32.299 Base-Backbone interact. energy: -0.286 local terms energy: -58.673907 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -82.739954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.739954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.739954 (E_RNA) where: Base-Base interactions energy: -28.005 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.240 local terms energy: -54.494958 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -90.354871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.354871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.354871 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.112 local terms energy: -49.303127 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -7.701 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -245.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.418299 (E_RNA) where: Base-Base interactions energy: -157.837 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.951 local terms energy: -86.630721 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -260.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.450325 (E_RNA) where: Base-Base interactions energy: -173.941 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.031 local terms energy: -86.478825 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -22.164 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -242.141423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.141423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141423 (E_RNA) where: Base-Base interactions energy: -158.599 where: short stacking energy: -72.723 Base-Backbone interact. energy: -0.241 local terms energy: -83.301057 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -21.174 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -215.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.139198 (E_RNA) where: Base-Base interactions energy: -132.194 where: short stacking energy: -53.192 Base-Backbone interact. energy: -0.203 local terms energy: -82.741724 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -162.057105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.057105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.057105 (E_RNA) where: Base-Base interactions energy: -84.994 where: short stacking energy: -41.481 Base-Backbone interact. energy: -0.430 local terms energy: -76.633362 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -13.059 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: 109 Temperature: 1.150000 Total energy: -166.961930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.961930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.961930 (E_RNA) where: Base-Base interactions energy: -100.860 where: short stacking energy: -49.512 Base-Backbone interact. energy: -0.732 local terms energy: -65.369968 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -3.943 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -131.188063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.188063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.188063 (E_RNA) where: Base-Base interactions energy: -56.496 where: short stacking energy: -41.941 Base-Backbone interact. energy: 1.354 local terms energy: -76.046827 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -88.861825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.861825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.861825 (E_RNA) where: Base-Base interactions energy: -30.496 where: short stacking energy: -27.555 Base-Backbone interact. energy: -0.584 local terms energy: -57.781794 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -0.039 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: 109 Temperature: 1.300000 Total energy: -101.044037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.044037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.044037 (E_RNA) where: Base-Base interactions energy: -47.281 where: short stacking energy: -41.631 Base-Backbone interact. energy: -0.011 local terms energy: -53.752307 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -7.749 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -90.382594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.382594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.382594 (E_RNA) where: Base-Base interactions energy: -40.272 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.150 local terms energy: -49.961297 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -262.198065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.198065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.198065 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.236 local terms energy: -88.600327 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -232.966951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.966951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.966951 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.460 local terms energy: -84.397716 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -229.098463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.098463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.098463 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -61.297 Base-Backbone interact. energy: 0.041 local terms energy: -85.990952 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -16.881 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -243.527166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.527166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.527166 (E_RNA) where: Base-Base interactions energy: -158.951 where: short stacking energy: -80.461 Base-Backbone interact. energy: 0.642 local terms energy: -85.218205 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -22.508 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -180.169101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.169101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.169101 (E_RNA) where: Base-Base interactions energy: -105.072 where: short stacking energy: -45.519 Base-Backbone interact. energy: -0.199 local terms energy: -74.898319 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -160.309827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.309827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.309827 (E_RNA) where: Base-Base interactions energy: -106.440 where: short stacking energy: -42.606 Base-Backbone interact. energy: -0.650 local terms energy: -53.219251 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -106.060105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.060105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.060105 (E_RNA) where: Base-Base interactions energy: -41.372 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.112 local terms energy: -64.576016 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -91.924595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.924595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.924595 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.107 local terms energy: -57.841448 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -85.966944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.966944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.966944 (E_RNA) where: Base-Base interactions energy: -29.783 where: short stacking energy: -27.871 Base-Backbone interact. energy: -0.096 local terms energy: -56.088173 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -1.896 tors. eta vs tors. theta energy: -5.740 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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -87.731272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.731272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.731272 (E_RNA) where: Base-Base interactions energy: -39.738 where: short stacking energy: -34.116 Base-Backbone interact. energy: 0.386 local terms energy: -48.379013 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -6.675 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -279.391933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.391933 (E_RNA) where: Base-Base interactions energy: -181.676 where: short stacking energy: -83.245 Base-Backbone interact. energy: -0.094 local terms energy: -97.621601 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -240.007089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.007089 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -73.326 Base-Backbone interact. energy: 2.533 local terms energy: -91.927318 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -21.149 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -230.573537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.573537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.573537 (E_RNA) where: Base-Base interactions energy: -150.045 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.514 local terms energy: -80.014586 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -250.451206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.451206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.451206 (E_RNA) where: Base-Base interactions energy: -162.374 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.004 local terms energy: -88.073575 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -200.876658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.876658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.876658 (E_RNA) where: Base-Base interactions energy: -127.420 where: short stacking energy: -57.368 Base-Backbone interact. energy: -0.181 local terms energy: -73.276089 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -169.189321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.189321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.189321 (E_RNA) where: Base-Base interactions energy: -103.890 where: short stacking energy: -51.622 Base-Backbone interact. energy: -0.406 local terms energy: -64.892912 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -100.957066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.957066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.957066 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -32.732 Base-Backbone interact. energy: -0.110 local terms energy: -66.231991 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -7.033 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -98.190885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.190885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.190885 (E_RNA) where: Base-Base interactions energy: -30.353 where: short stacking energy: -30.353 Base-Backbone interact. energy: -0.021 local terms energy: -67.816576 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -8.580 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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -85.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.431632 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -32.323 Base-Backbone interact. energy: -0.202 local terms energy: -48.413908 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -3.236 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -93.983141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.983141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.983141 (E_RNA) where: Base-Base interactions energy: -24.678 where: short stacking energy: -23.577 Base-Backbone interact. energy: -0.199 local terms energy: -69.106951 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -238.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689987 (E_RNA) where: Base-Base interactions energy: -154.683 where: short stacking energy: -67.888 Base-Backbone interact. energy: -0.173 local terms energy: -83.834171 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -264.680730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.680730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.680730 (E_RNA) where: Base-Base interactions energy: -174.501 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.042 local terms energy: -90.138015 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -240.744508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.744508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.744508 (E_RNA) where: Base-Base interactions energy: -155.738 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.376 local terms energy: -84.630659 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -221.490362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.490362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.490362 (E_RNA) where: Base-Base interactions energy: -142.970 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.316 local terms energy: -78.204718 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -17.669 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -186.000570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.000570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.000570 (E_RNA) where: Base-Base interactions energy: -107.932 where: short stacking energy: -55.782 Base-Backbone interact. energy: -0.378 local terms energy: -77.691421 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -186.410462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.410462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.410462 (E_RNA) where: Base-Base interactions energy: -116.843 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.201 local terms energy: -69.366487 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -105.806318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.806318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.806318 (E_RNA) where: Base-Base interactions energy: -47.259 where: short stacking energy: -43.201 Base-Backbone interact. energy: -0.484 local terms energy: -58.064005 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -100.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.243127 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -24.263 Base-Backbone interact. energy: -0.153 local terms energy: -48.514678 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -89.711251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.711251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.711251 (E_RNA) where: Base-Base interactions energy: -33.670 where: short stacking energy: -26.402 Base-Backbone interact. energy: -0.099 local terms energy: -55.942051 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -91.995029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.995029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.995029 (E_RNA) where: Base-Base interactions energy: -42.131 where: short stacking energy: -26.558 Base-Backbone interact. energy: -0.187 local terms energy: -49.676966 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 0.323 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: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -248.465486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.465486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.465486 (E_RNA) where: Base-Base interactions energy: -165.248 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.425 local terms energy: -82.792894 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -249.003961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.003961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.003961 (E_RNA) where: Base-Base interactions energy: -162.574 where: short stacking energy: -70.237 Base-Backbone interact. energy: -0.308 local terms energy: -86.122369 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -246.449587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.449587 (E_RNA) where: Base-Base interactions energy: -155.716 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.032 local terms energy: -90.701137 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -20.818 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -221.543718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.543718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.543718 (E_RNA) where: Base-Base interactions energy: -140.105 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.270 local terms energy: -81.169384 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -180.874116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.874116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.874116 (E_RNA) where: Base-Base interactions energy: -105.744 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.022 local terms energy: -75.108115 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -175.531287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.531287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.531287 (E_RNA) where: Base-Base interactions energy: -100.927 where: short stacking energy: -46.228 Base-Backbone interact. energy: -0.253 local terms energy: -74.351716 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -114.204256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.204256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.204256 (E_RNA) where: Base-Base interactions energy: -40.930 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.070 local terms energy: -73.203531 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -112.420417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.420417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.420417 (E_RNA) where: Base-Base interactions energy: -61.417 where: short stacking energy: -25.724 Base-Backbone interact. energy: -1.798 local terms energy: -49.204806 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -90.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.768863 (E_RNA) where: Base-Base interactions energy: -33.679 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.118 local terms energy: -56.971502 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -101.788092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.788092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.788092 (E_RNA) where: Base-Base interactions energy: -50.462 where: short stacking energy: -23.722 Base-Backbone interact. energy: -0.181 local terms energy: -51.145704 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -250.801193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.801193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.801193 (E_RNA) where: Base-Base interactions energy: -161.246 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.194 local terms energy: -89.361070 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -258.573256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.573256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.573256 (E_RNA) where: Base-Base interactions energy: -177.557 where: short stacking energy: -70.439 Base-Backbone interact. energy: 1.182 local terms energy: -82.198315 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -260.909878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.909878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.909878 (E_RNA) where: Base-Base interactions energy: -168.912 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.321 local terms energy: -91.677501 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -227.812902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.812902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.812902 (E_RNA) where: Base-Base interactions energy: -144.263 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.308 local terms energy: -83.241731 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -199.853912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.853912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.853912 (E_RNA) where: Base-Base interactions energy: -124.910 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.078 local terms energy: -74.865511 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -172.743626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.743626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.743626 (E_RNA) where: Base-Base interactions energy: -92.919 where: short stacking energy: -52.900 Base-Backbone interact. energy: 0.477 local terms energy: -80.302297 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -90.802610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.802610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.802610 (E_RNA) where: Base-Base interactions energy: -37.380 where: short stacking energy: -28.561 Base-Backbone interact. energy: -0.828 local terms energy: -52.594674 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -1.719 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -89.358692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.358692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.358692 (E_RNA) where: Base-Base interactions energy: -32.948 where: short stacking energy: -28.256 Base-Backbone interact. energy: -0.206 local terms energy: -56.204616 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -91.157733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.157733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.157733 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -17.986 Base-Backbone interact. energy: -0.521 local terms energy: -56.034996 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -77.107163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.107163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.107163 (E_RNA) where: Base-Base interactions energy: -31.801 where: short stacking energy: -23.159 Base-Backbone interact. energy: -0.194 local terms energy: -45.111968 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -2.551 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -252.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.511948 (E_RNA) where: Base-Base interactions energy: -159.609 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.548 local terms energy: -92.355083 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -256.424987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.424987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.424987 (E_RNA) where: Base-Base interactions energy: -174.014 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.565 local terms energy: -81.846424 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -240.933788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.933788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.933788 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.067 local terms energy: -80.962277 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -21.057 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -225.627078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.627078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.627078 (E_RNA) where: Base-Base interactions energy: -142.418 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.159 local terms energy: -83.050118 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -18.940 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -166.316325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.316325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.316325 (E_RNA) where: Base-Base interactions energy: -100.362 where: short stacking energy: -46.007 Base-Backbone interact. energy: -0.169 local terms energy: -65.785673 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -175.710831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.710831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.710831 (E_RNA) where: Base-Base interactions energy: -103.875 where: short stacking energy: -46.087 Base-Backbone interact. energy: 1.508 local terms energy: -73.343424 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -101.947485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.947485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.947485 (E_RNA) where: Base-Base interactions energy: -47.049 where: short stacking energy: -22.620 Base-Backbone interact. energy: 0.268 local terms energy: -55.167302 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -94.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.903908 (E_RNA) where: Base-Base interactions energy: -29.867 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.106 local terms energy: -64.931322 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -2.654 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -84.777069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.777069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.777069 (E_RNA) where: Base-Base interactions energy: -31.286 where: short stacking energy: -26.454 Base-Backbone interact. energy: -0.183 local terms energy: -53.308155 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -87.702126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.702126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.702126 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -27.270 Base-Backbone interact. energy: -0.591 local terms energy: -55.795934 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -257.895616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.895616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.895616 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -71.338 Base-Backbone interact. energy: -0.814 local terms energy: -84.902048 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -18.529 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -247.154175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.154175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.154175 (E_RNA) where: Base-Base interactions energy: -159.275 where: short stacking energy: -65.645 Base-Backbone interact. energy: -0.951 local terms energy: -86.927896 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -21.214 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: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -233.883483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.883483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.883483 (E_RNA) where: Base-Base interactions energy: -149.095 where: short stacking energy: -58.176 Base-Backbone interact. energy: -1.232 local terms energy: -83.556450 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -19.136 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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -218.440999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.440999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.440999 (E_RNA) where: Base-Base interactions energy: -133.033 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.736 local terms energy: -84.672101 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -186.141551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.141551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.141551 (E_RNA) where: Base-Base interactions energy: -121.102 where: short stacking energy: -52.530 Base-Backbone interact. energy: -0.200 local terms energy: -64.839399 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -144.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.496627 (E_RNA) where: Base-Base interactions energy: -76.659 where: short stacking energy: -54.171 Base-Backbone interact. energy: -0.496 local terms energy: -67.341682 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -98.237453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.237453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.237453 (E_RNA) where: Base-Base interactions energy: -30.471 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.453 local terms energy: -67.313145 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -4.736 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: 116 Temperature: 1.250000 Total energy: -96.713572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.713572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.713572 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -35.468 Base-Backbone interact. energy: -0.643 local terms energy: -60.603272 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -10.715 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: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -87.866853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.866853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.866853 (E_RNA) where: Base-Base interactions energy: -31.265 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.112 local terms energy: -56.489135 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -93.050450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.050450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.050450 (E_RNA) where: Base-Base interactions energy: -42.553 where: short stacking energy: -31.922 Base-Backbone interact. energy: 0.902 local terms energy: -51.399363 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: 0.243 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -257.224772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.224772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.224772 (E_RNA) where: Base-Base interactions energy: -170.921 where: short stacking energy: -68.159 Base-Backbone interact. energy: -1.227 local terms energy: -85.075941 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -13.368 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -241.309015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.309015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.309015 (E_RNA) where: Base-Base interactions energy: -149.573 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.417 local terms energy: -91.319093 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -20.942 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -249.619564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.619564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.619564 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -75.864 Base-Backbone interact. energy: -0.253 local terms energy: -84.214074 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -221.083670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.083670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.083670 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.398 local terms energy: -84.463958 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -201.132300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.132300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.132300 (E_RNA) where: Base-Base interactions energy: -123.783 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.034 local terms energy: -77.314650 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -114.142431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.142431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.142431 (E_RNA) where: Base-Base interactions energy: -45.906 where: short stacking energy: -43.122 Base-Backbone interact. energy: 0.164 local terms energy: -68.400029 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -103.150171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.150171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.150171 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -32.318 Base-Backbone interact. energy: 3.988 local terms energy: -61.628835 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -3.949 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -120.120012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.120012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.120012 (E_RNA) where: Base-Base interactions energy: -58.159 where: short stacking energy: -30.960 Base-Backbone interact. energy: -0.673 local terms energy: -61.288081 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -6.251 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: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -81.732672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.732672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.732672 (E_RNA) where: Base-Base interactions energy: -28.268 where: short stacking energy: -20.704 Base-Backbone interact. energy: 0.134 local terms energy: -53.598554 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: 2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -86.738769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.738769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.738769 (E_RNA) where: Base-Base interactions energy: -32.588 where: short stacking energy: -32.588 Base-Backbone interact. energy: -0.336 local terms energy: -53.814869 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -7.919 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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -247.417221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.417221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.417221 (E_RNA) where: Base-Base interactions energy: -164.192 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.434 local terms energy: -82.790822 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -245.454163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.454163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.454163 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.269 local terms energy: -73.854416 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -15.507 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -242.312548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.312548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.312548 (E_RNA) where: Base-Base interactions energy: -162.669 where: short stacking energy: -74.803 Base-Backbone interact. energy: -0.029 local terms energy: -79.613924 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -252.615980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.615980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.615980 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.005 local terms energy: -86.716748 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -20.495 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -193.626567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.626567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.626567 (E_RNA) where: Base-Base interactions energy: -110.200 where: short stacking energy: -62.839 Base-Backbone interact. energy: -0.383 local terms energy: -83.042918 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -122.714439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.714439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.714439 (E_RNA) where: Base-Base interactions energy: -63.194 where: short stacking energy: -43.124 Base-Backbone interact. energy: 0.891 local terms energy: -60.411176 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -109.531263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.531263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.531263 (E_RNA) where: Base-Base interactions energy: -50.957 where: short stacking energy: -38.214 Base-Backbone interact. energy: -0.217 local terms energy: -58.356941 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -81.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.910444 (E_RNA) where: Base-Base interactions energy: -27.833 where: short stacking energy: -19.064 Base-Backbone interact. energy: -0.171 local terms energy: -53.906496 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -0.573 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -91.599772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.599772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.599772 (E_RNA) where: Base-Base interactions energy: -32.956 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.235 local terms energy: -58.408737 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -89.628671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.628671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.628671 (E_RNA) where: Base-Base interactions energy: -37.558 where: short stacking energy: -29.493 Base-Backbone interact. energy: -0.300 local terms energy: -51.770257 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -6.980 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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -247.556907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.556907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.556907 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -62.304 Base-Backbone interact. energy: -1.480 local terms energy: -83.152004 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -238.358939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.358939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.358939 (E_RNA) where: Base-Base interactions energy: -162.442 where: short stacking energy: -66.903 Base-Backbone interact. energy: -0.306 local terms energy: -75.610855 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -15.508 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -218.069996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.069996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.069996 (E_RNA) where: Base-Base interactions energy: -142.446 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.357 local terms energy: -75.266855 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -240.516510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.516510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516510 (E_RNA) where: Base-Base interactions energy: -155.026 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.015 local terms energy: -85.476100 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -171.244689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.244689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.244689 (E_RNA) where: Base-Base interactions energy: -103.110 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.114 local terms energy: -68.020150 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -14.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -95.769067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.769067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.769067 (E_RNA) where: Base-Base interactions energy: -38.665 where: short stacking energy: -29.618 Base-Backbone interact. energy: -0.471 local terms energy: -56.633421 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -111.414657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.414657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.414657 (E_RNA) where: Base-Base interactions energy: -45.559 where: short stacking energy: -35.894 Base-Backbone interact. energy: -2.221 local terms energy: -63.634997 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -88.503797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.503797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.503797 (E_RNA) where: Base-Base interactions energy: -30.169 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.482 local terms energy: -57.852325 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -85.426142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.426142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.426142 (E_RNA) where: Base-Base interactions energy: -31.292 where: short stacking energy: -25.439 Base-Backbone interact. energy: 0.238 local terms energy: -54.372171 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -5.309 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: 1.277 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -88.688089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.688089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.688089 (E_RNA) where: Base-Base interactions energy: -35.942 where: short stacking energy: -29.480 Base-Backbone interact. energy: -0.144 local terms energy: -52.601741 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -4.986 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -248.930761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.930761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.930761 (E_RNA) where: Base-Base interactions energy: -162.236 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.902 local terms energy: -85.792517 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -226.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.432520 (E_RNA) where: Base-Base interactions energy: -144.259 where: short stacking energy: -69.281 Base-Backbone interact. energy: -0.900 local terms energy: -81.274015 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -239.016043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.016043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.016043 (E_RNA) where: Base-Base interactions energy: -153.827 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.047 local terms energy: -85.141551 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -16.421 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: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -236.294175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.294175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.294175 (E_RNA) where: Base-Base interactions energy: -146.587 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.234 local terms energy: -89.472628 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -177.387663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.387663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.387663 (E_RNA) where: Base-Base interactions energy: -107.914 where: short stacking energy: -49.446 Base-Backbone interact. energy: -0.442 local terms energy: -69.031015 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -112.790689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.790689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.790689 (E_RNA) where: Base-Base interactions energy: -50.727 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.800 local terms energy: -61.263992 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -93.755808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.755808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.755808 (E_RNA) where: Base-Base interactions energy: -37.416 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.054 local terms energy: -56.285423 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: 3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -115.104494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.104494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.104494 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -34.367 Base-Backbone interact. energy: 0.161 local terms energy: -56.977926 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -4.897 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -85.694680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.694680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.694680 (E_RNA) where: Base-Base interactions energy: -29.576 where: short stacking energy: -24.649 Base-Backbone interact. energy: -0.657 local terms energy: -55.461618 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -88.194632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.194632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.194632 (E_RNA) where: Base-Base interactions energy: -27.334 where: short stacking energy: -27.127 Base-Backbone interact. energy: -0.025 local terms energy: -60.835791 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -6.342 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: 121 Temperature: 0.900000 Total energy: -242.374542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.374542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374542 (E_RNA) where: Base-Base interactions energy: -159.852 where: short stacking energy: -74.461 Base-Backbone interact. energy: 0.597 local terms energy: -83.119776 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -229.606184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.606184 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -72.083 Base-Backbone interact. energy: -0.560 local terms energy: -76.802523 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -248.766229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.766229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.766229 (E_RNA) where: Base-Base interactions energy: -151.885 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.253 local terms energy: -96.628593 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -15.162 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -208.676719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.676719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.676719 (E_RNA) where: Base-Base interactions energy: -136.329 where: short stacking energy: -57.944 Base-Backbone interact. energy: 0.321 local terms energy: -72.668884 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -238.798754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.798754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.798754 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.704 local terms energy: -83.338783 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -125.171635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.171635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.171635 (E_RNA) where: Base-Base interactions energy: -58.154 where: short stacking energy: -38.770 Base-Backbone interact. energy: 0.705 local terms energy: -67.722413 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -95.287030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.287030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.287030 (E_RNA) where: Base-Base interactions energy: -41.206 where: short stacking energy: -22.999 Base-Backbone interact. energy: -0.113 local terms energy: -53.968577 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -110.947657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.947657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.947657 (E_RNA) where: Base-Base interactions energy: -47.813 where: short stacking energy: -33.312 Base-Backbone interact. energy: -0.023 local terms energy: -63.112489 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -110.060559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.060559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.060559 (E_RNA) where: Base-Base interactions energy: -60.991 where: short stacking energy: -38.491 Base-Backbone interact. energy: 1.641 local terms energy: -50.710019 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -85.081249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.081249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.081249 (E_RNA) where: Base-Base interactions energy: -31.639 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.071 local terms energy: -53.371240 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -248.628264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.628264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.628264 (E_RNA) where: Base-Base interactions energy: -160.444 where: short stacking energy: -74.853 Base-Backbone interact. energy: 0.669 local terms energy: -88.853731 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -226.723686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.723686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.723686 (E_RNA) where: Base-Base interactions energy: -153.586 where: short stacking energy: -67.890 Base-Backbone interact. energy: 0.111 local terms energy: -73.249573 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -262.254076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.254076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.254076 (E_RNA) where: Base-Base interactions energy: -169.220 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.001 local terms energy: -93.033531 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -191.445155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.445155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.445155 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -58.717 Base-Backbone interact. energy: -1.260 local terms energy: -70.463208 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -230.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.320604 (E_RNA) where: Base-Base interactions energy: -152.599 where: short stacking energy: -67.433 Base-Backbone interact. energy: -0.015 local terms energy: -77.705892 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -107.615204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.615204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.615204 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -47.138 Base-Backbone interact. energy: -0.097 local terms energy: -52.157401 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -95.832520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.832520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.832520 (E_RNA) where: Base-Base interactions energy: -34.512 where: short stacking energy: -34.512 Base-Backbone interact. energy: 0.177 local terms energy: -61.496959 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -97.045107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.045107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.045107 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -25.136 Base-Backbone interact. energy: -0.107 local terms energy: -63.230573 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -91.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.114939 (E_RNA) where: Base-Base interactions energy: -35.242 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.235 local terms energy: -55.637860 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -76.905395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.905395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.905395 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -23.171 Base-Backbone interact. energy: -0.257 local terms energy: -53.456530 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -1.717 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -236.188782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.188782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.188782 (E_RNA) where: Base-Base interactions energy: -154.093 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.089 local terms energy: -82.006733 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -259.399757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.399757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.399757 (E_RNA) where: Base-Base interactions energy: -165.489 where: short stacking energy: -84.608 Base-Backbone interact. energy: 0.408 local terms energy: -94.319208 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -25.337 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -215.430959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.430959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.430959 (E_RNA) where: Base-Base interactions energy: -146.259 where: short stacking energy: -50.568 Base-Backbone interact. energy: -0.135 local terms energy: -69.037051 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -219.801909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.801909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.801909 (E_RNA) where: Base-Base interactions energy: -133.722 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.152 local terms energy: -85.927611 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -21.945 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -181.291990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.291990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.291990 (E_RNA) where: Base-Base interactions energy: -109.250 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.340 local terms energy: -71.701731 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -106.971828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.971828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.971828 (E_RNA) where: Base-Base interactions energy: -46.264 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.423 local terms energy: -60.284995 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -7.459 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -106.605907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.605907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.605907 (E_RNA) where: Base-Base interactions energy: -46.437 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.125 local terms energy: -60.044608 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -96.946480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.946480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.946480 (E_RNA) where: Base-Base interactions energy: -34.884 where: short stacking energy: -34.512 Base-Backbone interact. energy: 0.326 local terms energy: -62.387653 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -94.837173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.837173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.837173 (E_RNA) where: Base-Base interactions energy: -27.918 where: short stacking energy: -19.138 Base-Backbone interact. energy: -0.148 local terms energy: -66.771098 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -4.529 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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -88.083595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.083595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.083595 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -21.526 Base-Backbone interact. energy: 0.735 local terms energy: -60.983602 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -261.952800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.952800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.952800 (E_RNA) where: Base-Base interactions energy: -165.333 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.006 local terms energy: -96.613707 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -230.465464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.465464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.465464 (E_RNA) where: Base-Base interactions energy: -142.674 where: short stacking energy: -56.933 Base-Backbone interact. energy: -0.632 local terms energy: -87.159059 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -221.766133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.766133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.766133 (E_RNA) where: Base-Base interactions energy: -143.773 where: short stacking energy: -63.665 Base-Backbone interact. energy: -0.680 local terms energy: -77.313563 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -244.907638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.907638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.907638 (E_RNA) where: Base-Base interactions energy: -157.774 where: short stacking energy: -70.674 Base-Backbone interact. energy: -0.019 local terms energy: -87.114268 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -18.876 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -190.955146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.955146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.955146 (E_RNA) where: Base-Base interactions energy: -128.440 where: short stacking energy: -60.494 Base-Backbone interact. energy: 1.360 local terms energy: -63.874452 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -113.745362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.745362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.745362 (E_RNA) where: Base-Base interactions energy: -39.795 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.090 local terms energy: -73.861126 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -10.813 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -95.674067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.674067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.674067 (E_RNA) where: Base-Base interactions energy: -32.218 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.336 local terms energy: -63.119813 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -98.550403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.550403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.550403 (E_RNA) where: Base-Base interactions energy: -33.245 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.186 local terms energy: -65.119468 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -83.075732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.075732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.075732 (E_RNA) where: Base-Base interactions energy: -28.138 where: short stacking energy: -24.350 Base-Backbone interact. energy: 0.004 local terms energy: -54.941451 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -4.362 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -80.893662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.893662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.893662 (E_RNA) where: Base-Base interactions energy: -34.167 where: short stacking energy: -30.801 Base-Backbone interact. energy: -0.399 local terms energy: -46.327421 where: bonds (distance) C4'-P energy: -4.645 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -268.001197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.001197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.001197 (E_RNA) where: Base-Base interactions energy: -172.717 where: short stacking energy: -89.313 Base-Backbone interact. energy: -0.019 local terms energy: -95.265129 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -26.576 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -237.983531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.983531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.983531 (E_RNA) where: Base-Base interactions energy: -145.286 where: short stacking energy: -67.072 Base-Backbone interact. energy: -0.285 local terms energy: -92.412902 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -24.069 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: 125 Temperature: 1.000000 Total energy: -220.523722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523722 (E_RNA) where: Base-Base interactions energy: -144.381 where: short stacking energy: -59.023 Base-Backbone interact. energy: -0.266 local terms energy: -75.876346 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -13.963 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -258.852046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.852046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.852046 (E_RNA) where: Base-Base interactions energy: -165.233 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.047 local terms energy: -93.572612 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -183.074414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.074414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.074414 (E_RNA) where: Base-Base interactions energy: -106.731 where: short stacking energy: -45.605 Base-Backbone interact. energy: -1.659 local terms energy: -74.683956 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -11.491 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -103.807457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.807457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.807457 (E_RNA) where: Base-Base interactions energy: -41.248 where: short stacking energy: -39.076 Base-Backbone interact. energy: -0.155 local terms energy: -62.405234 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -102.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.616300 (E_RNA) where: Base-Base interactions energy: -50.175 where: short stacking energy: -41.624 Base-Backbone interact. energy: -1.170 local terms energy: -51.271411 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -91.065187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.065187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.065187 (E_RNA) where: Base-Base interactions energy: -42.858 where: short stacking energy: -24.572 Base-Backbone interact. energy: -0.407 local terms energy: -47.800683 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -90.817803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.817803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.817803 (E_RNA) where: Base-Base interactions energy: -35.075 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.411 local terms energy: -55.332088 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -2.176 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -86.759966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.759966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.759966 (E_RNA) where: Base-Base interactions energy: -27.954 where: short stacking energy: -22.725 Base-Backbone interact. energy: -0.106 local terms energy: -58.700728 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -264.576050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.576050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.576050 (E_RNA) where: Base-Base interactions energy: -177.996 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.010 local terms energy: -86.569956 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -235.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.637944 (E_RNA) where: Base-Base interactions energy: -152.098 where: short stacking energy: -57.302 Base-Backbone interact. energy: 0.465 local terms energy: -84.004529 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -14.379 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -216.205008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.205008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.205008 (E_RNA) where: Base-Base interactions energy: -155.083 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.478 local terms energy: -60.644066 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -245.283562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.283562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.283562 (E_RNA) where: Base-Base interactions energy: -161.125 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.186 local terms energy: -83.973299 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -193.491016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.491016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.491016 (E_RNA) where: Base-Base interactions energy: -120.527 where: short stacking energy: -59.656 Base-Backbone interact. energy: -0.873 local terms energy: -72.091161 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -110.459708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.459708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.459708 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.420 local terms energy: -62.359246 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -3.554 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -93.907228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.907228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907228 (E_RNA) where: Base-Base interactions energy: -28.379 where: short stacking energy: -27.032 Base-Backbone interact. energy: 0.538 local terms energy: -66.066492 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -94.590705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.590705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.590705 (E_RNA) where: Base-Base interactions energy: -41.236 where: short stacking energy: -28.025 Base-Backbone interact. energy: -0.189 local terms energy: -53.165356 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -2.368 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: 126 Temperature: 1.300000 Total energy: -90.977422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.977422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.977422 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.584 local terms energy: -54.108899 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -89.286998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.286998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.286998 (E_RNA) where: Base-Base interactions energy: -41.509 where: short stacking energy: -32.453 Base-Backbone interact. energy: -0.202 local terms energy: -47.576422 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -0.761 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: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -239.705772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.705772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.705772 (E_RNA) where: Base-Base interactions energy: -148.613 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.397 local terms energy: -90.695514 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -240.835852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.835852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.835852 (E_RNA) where: Base-Base interactions energy: -149.555 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.454 local terms energy: -90.827048 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -226.162955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.162955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.162955 (E_RNA) where: Base-Base interactions energy: -147.105 where: short stacking energy: -54.465 Base-Backbone interact. energy: 0.913 local terms energy: -79.970873 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -257.250945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.250945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.250945 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.026 local terms energy: -90.977299 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -23.448 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -195.066162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.066162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.066162 (E_RNA) where: Base-Base interactions energy: -122.956 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.052 local terms energy: -72.058979 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -11.342 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -112.504034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504034 (E_RNA) where: Base-Base interactions energy: -51.422 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.453 local terms energy: -60.628555 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -6.640 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -106.351635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.351635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.351635 (E_RNA) where: Base-Base interactions energy: -48.042 where: short stacking energy: -33.544 Base-Backbone interact. energy: -0.408 local terms energy: -57.901181 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -100.971187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.971187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.971187 (E_RNA) where: Base-Base interactions energy: -40.184 where: short stacking energy: -32.850 Base-Backbone interact. energy: -0.042 local terms energy: -60.744760 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -8.173 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -82.698187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.698187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.698187 (E_RNA) where: Base-Base interactions energy: -28.634 where: short stacking energy: -28.578 Base-Backbone interact. energy: 0.502 local terms energy: -54.566190 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -75.994506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.994506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.994506 (E_RNA) where: Base-Base interactions energy: -17.029 where: short stacking energy: -17.029 Base-Backbone interact. energy: -0.322 local terms energy: -58.644119 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -261.702926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.702926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.702926 (E_RNA) where: Base-Base interactions energy: -177.017 where: short stacking energy: -84.566 Base-Backbone interact. energy: -0.883 local terms energy: -83.802917 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -238.982390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.982390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.982390 (E_RNA) where: Base-Base interactions energy: -150.889 where: short stacking energy: -70.068 Base-Backbone interact. energy: -0.240 local terms energy: -87.853491 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -258.778794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.778794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.778794 (E_RNA) where: Base-Base interactions energy: -167.923 where: short stacking energy: -84.136 Base-Backbone interact. energy: 0.361 local terms energy: -91.217466 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -225.521724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.521724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.521724 (E_RNA) where: Base-Base interactions energy: -138.784 where: short stacking energy: -61.192 Base-Backbone interact. energy: -1.373 local terms energy: -85.364496 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -186.464545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.464545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.464545 (E_RNA) where: Base-Base interactions energy: -114.647 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.125 local terms energy: -71.692119 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -97.174679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.174679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.174679 (E_RNA) where: Base-Base interactions energy: -34.911 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.323 local terms energy: -61.941047 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -101.875410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.875410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.875410 (E_RNA) where: Base-Base interactions energy: -34.872 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.079 local terms energy: -66.924941 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -14.231 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -116.220076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.220076 (E_RNA) where: Base-Base interactions energy: -55.704 where: short stacking energy: -29.998 Base-Backbone interact. energy: -0.195 local terms energy: -60.321343 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -2.984 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -88.406128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.406128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.406128 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.519 local terms energy: -52.915168 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: 2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -80.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.464088 (E_RNA) where: Base-Base interactions energy: -27.575 where: short stacking energy: -25.608 Base-Backbone interact. energy: 0.042 local terms energy: -52.930762 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -270.508435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.508435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.508435 (E_RNA) where: Base-Base interactions energy: -174.984 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.136 local terms energy: -95.388280 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -255.318166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.318166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.318166 (E_RNA) where: Base-Base interactions energy: -162.583 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.881 local terms energy: -91.854273 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -241.535888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.535888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.535888 (E_RNA) where: Base-Base interactions energy: -154.317 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.533 local terms energy: -86.685653 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -199.278890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278890 (E_RNA) where: Base-Base interactions energy: -120.809 where: short stacking energy: -60.560 Base-Backbone interact. energy: -1.373 local terms energy: -77.097091 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -167.861321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.861321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.861321 (E_RNA) where: Base-Base interactions energy: -107.289 where: short stacking energy: -44.069 Base-Backbone interact. energy: 1.793 local terms energy: -62.365112 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -3.079 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -112.127199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.127199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.127199 (E_RNA) where: Base-Base interactions energy: -53.528 where: short stacking energy: -32.270 Base-Backbone interact. energy: -0.267 local terms energy: -58.332973 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -113.278553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.278553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.278553 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -18.571 Base-Backbone interact. energy: 1.684 local terms energy: -63.146892 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -101.045081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.045081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.045081 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -33.145 Base-Backbone interact. energy: -0.225 local terms energy: -55.512469 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -103.555504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.555504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.555504 (E_RNA) where: Base-Base interactions energy: -61.788 where: short stacking energy: -24.623 Base-Backbone interact. energy: -0.673 local terms energy: -41.094568 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -88.936955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.936955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.936955 (E_RNA) where: Base-Base interactions energy: -39.059 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.673 local terms energy: -49.204725 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -264.151013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.151013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.151013 (E_RNA) where: Base-Base interactions energy: -169.249 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.101 local terms energy: -94.801165 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -272.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804010 (E_RNA) where: Base-Base interactions energy: -175.451 where: short stacking energy: -86.704 Base-Backbone interact. energy: -1.448 local terms energy: -95.905197 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -209.779236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.779236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.779236 (E_RNA) where: Base-Base interactions energy: -130.958 where: short stacking energy: -55.302 Base-Backbone interact. energy: -0.355 local terms energy: -78.465746 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -223.651819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.651819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.651819 (E_RNA) where: Base-Base interactions energy: -148.382 where: short stacking energy: -57.153 Base-Backbone interact. energy: -1.554 local terms energy: -73.716230 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -113.056967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.056967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.056967 (E_RNA) where: Base-Base interactions energy: -57.457 where: short stacking energy: -27.069 Base-Backbone interact. energy: -0.248 local terms energy: -55.352061 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -175.465374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.465374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.465374 (E_RNA) where: Base-Base interactions energy: -105.652 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.116 local terms energy: -69.697310 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -98.343622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.343622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.343622 (E_RNA) where: Base-Base interactions energy: -32.098 where: short stacking energy: -25.214 Base-Backbone interact. energy: -0.176 local terms energy: -66.069787 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -88.492195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.492195 (E_RNA) where: Base-Base interactions energy: -38.827 where: short stacking energy: -22.612 Base-Backbone interact. energy: -0.375 local terms energy: -49.289822 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -0.536 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: 130 Temperature: 1.300000 Total energy: -92.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.666845 (E_RNA) where: Base-Base interactions energy: -37.900 where: short stacking energy: -20.000 Base-Backbone interact. energy: -0.457 local terms energy: -54.309969 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -89.893720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.893720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.893720 (E_RNA) where: Base-Base interactions energy: -47.135 where: short stacking energy: -23.529 Base-Backbone interact. energy: -0.311 local terms energy: -42.447648 where: bonds (distance) C4'-P energy: -4.304 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -264.658380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.658380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.658380 (E_RNA) where: Base-Base interactions energy: -171.303 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.030 local terms energy: -93.325445 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -23.164 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: 131 Temperature: 0.950000 Total energy: -255.281059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.281059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.281059 (E_RNA) where: Base-Base interactions energy: -169.300 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.136 local terms energy: -85.844611 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -252.566396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.566396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.566396 (E_RNA) where: Base-Base interactions energy: -171.813 where: short stacking energy: -84.957 Base-Backbone interact. energy: -0.002 local terms energy: -80.750890 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -216.011449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.011449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.011449 (E_RNA) where: Base-Base interactions energy: -137.087 where: short stacking energy: -60.620 Base-Backbone interact. energy: -0.333 local terms energy: -78.591148 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -115.570434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.570434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.570434 (E_RNA) where: Base-Base interactions energy: -56.464 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.308 local terms energy: -58.799174 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -174.337510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.337510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.337510 (E_RNA) where: Base-Base interactions energy: -101.883 where: short stacking energy: -44.188 Base-Backbone interact. energy: 1.028 local terms energy: -73.482503 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -5.204 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: 131 Temperature: 1.200000 Total energy: -107.372558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.372558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.372558 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.078 local terms energy: -63.882663 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -3.940 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: 131 Temperature: 1.250000 Total energy: -93.736979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.736979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.736979 (E_RNA) where: Base-Base interactions energy: -43.569 where: short stacking energy: -23.930 Base-Backbone interact. energy: -2.340 local terms energy: -47.828255 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -3.118 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -91.963907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.963907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.963907 (E_RNA) where: Base-Base interactions energy: -34.458 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.231 local terms energy: -57.275493 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -86.958914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958914 (E_RNA) where: Base-Base interactions energy: -37.160 where: short stacking energy: -34.989 Base-Backbone interact. energy: -0.084 local terms energy: -49.714394 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -267.631428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.631428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.631428 (E_RNA) where: Base-Base interactions energy: -177.288 where: short stacking energy: -82.936 Base-Backbone interact. energy: -0.008 local terms energy: -90.335374 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -258.899082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.899082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.899082 (E_RNA) where: Base-Base interactions energy: -174.577 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.294 local terms energy: -84.027706 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -253.634028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.634028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.634028 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.439 local terms energy: -91.536925 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -219.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.457268 (E_RNA) where: Base-Base interactions energy: -142.032 where: short stacking energy: -66.966 Base-Backbone interact. energy: -0.755 local terms energy: -76.670973 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -172.085034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.085034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.085034 (E_RNA) where: Base-Base interactions energy: -96.952 where: short stacking energy: -39.549 Base-Backbone interact. energy: -1.285 local terms energy: -73.847386 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -7.210 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -120.163328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.163328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.163328 (E_RNA) where: Base-Base interactions energy: -58.261 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.065 local terms energy: -61.836912 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -97.748751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.748751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.748751 (E_RNA) where: Base-Base interactions energy: -29.932 where: short stacking energy: -20.257 Base-Backbone interact. energy: -0.048 local terms energy: -67.768557 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -94.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.059226 (E_RNA) where: Base-Base interactions energy: -36.875 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.166 local terms energy: -57.018006 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -2.694 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: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -89.384921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.384921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.384921 (E_RNA) where: Base-Base interactions energy: -23.594 where: short stacking energy: -23.285 Base-Backbone interact. energy: -0.247 local terms energy: -65.544365 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -84.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.124207 (E_RNA) where: Base-Base interactions energy: -35.021 where: short stacking energy: -20.957 Base-Backbone interact. energy: -0.298 local terms energy: -48.804810 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -258.340460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.340460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.340460 (E_RNA) where: Base-Base interactions energy: -162.173 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.019 local terms energy: -96.147900 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.825 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: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -257.600959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.600959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.600959 (E_RNA) where: Base-Base interactions energy: -164.606 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.093 local terms energy: -92.901722 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -250.258192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.258192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.258192 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -78.387 Base-Backbone interact. energy: -0.008 local terms energy: -93.718689 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -224.513840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.513840 (E_RNA) where: Base-Base interactions energy: -148.385 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.476 local terms energy: -75.652844 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -176.334555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.334555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.334555 (E_RNA) where: Base-Base interactions energy: -108.546 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.746 local terms energy: -67.043406 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -131.184454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.184454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.184454 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -37.835 Base-Backbone interact. energy: -0.129 local terms energy: -66.412207 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -113.305988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.305988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.305988 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.162 local terms energy: -64.101699 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -97.576259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.576259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.576259 (E_RNA) where: Base-Base interactions energy: -42.451 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.316 local terms energy: -54.809818 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -83.966206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.966206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.966206 (E_RNA) where: Base-Base interactions energy: -27.840 where: short stacking energy: -17.326 Base-Backbone interact. energy: -0.325 local terms energy: -55.801778 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -87.134154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.134154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.134154 (E_RNA) where: Base-Base interactions energy: -36.721 where: short stacking energy: -34.357 Base-Backbone interact. energy: 0.372 local terms energy: -50.784750 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -261.753860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.753860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.753860 (E_RNA) where: Base-Base interactions energy: -173.330 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.284 local terms energy: -88.140463 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -262.218558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.218558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.218558 (E_RNA) where: Base-Base interactions energy: -175.856 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.017 local terms energy: -86.345971 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -20.974 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -230.565512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.565512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.565512 (E_RNA) where: Base-Base interactions energy: -150.784 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.689 local terms energy: -79.093130 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -252.616660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.616660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.616660 (E_RNA) where: Base-Base interactions energy: -157.613 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.090 local terms energy: -94.913497 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -149.878564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.878564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.878564 (E_RNA) where: Base-Base interactions energy: -78.335 where: short stacking energy: -48.618 Base-Backbone interact. energy: -0.111 local terms energy: -71.432707 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -180.251405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.251405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.251405 (E_RNA) where: Base-Base interactions energy: -113.512 where: short stacking energy: -45.024 Base-Backbone interact. energy: -0.298 local terms energy: -66.441667 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -97.619631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.619631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.619631 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -25.879 Base-Backbone interact. energy: -0.980 local terms energy: -59.600350 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -104.842052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.842052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.842052 (E_RNA) where: Base-Base interactions energy: -50.915 where: short stacking energy: -29.352 Base-Backbone interact. energy: -0.037 local terms energy: -53.889486 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -84.158843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.158843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.158843 (E_RNA) where: Base-Base interactions energy: -35.507 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.185 local terms energy: -48.466332 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -79.748317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.748317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.748317 (E_RNA) where: Base-Base interactions energy: -33.988 where: short stacking energy: -21.413 Base-Backbone interact. energy: -0.326 local terms energy: -45.434743 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -266.867808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.867808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.867808 (E_RNA) where: Base-Base interactions energy: -172.687 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.239 local terms energy: -93.941822 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -255.056074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.056074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.056074 (E_RNA) where: Base-Base interactions energy: -169.678 where: short stacking energy: -79.999 Base-Backbone interact. energy: -0.311 local terms energy: -85.066697 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -23.334 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -241.697239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.697239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.697239 (E_RNA) where: Base-Base interactions energy: -154.596 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.343 local terms energy: -86.758053 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -234.236929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.236929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.236929 (E_RNA) where: Base-Base interactions energy: -156.799 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.050 local terms energy: -77.387852 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -148.475464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.475464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.475464 (E_RNA) where: Base-Base interactions energy: -75.991 where: short stacking energy: -47.537 Base-Backbone interact. energy: -0.356 local terms energy: -72.127725 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -184.444918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.444918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.444918 (E_RNA) where: Base-Base interactions energy: -103.807 where: short stacking energy: -48.200 Base-Backbone interact. energy: 0.240 local terms energy: -80.877947 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -91.487578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.487578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.487578 (E_RNA) where: Base-Base interactions energy: -31.142 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.232 local terms energy: -60.113802 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -7.776 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -98.291954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291954 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -23.702 Base-Backbone interact. energy: -0.433 local terms energy: -55.758260 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: 1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -117.769663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.769663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.769663 (E_RNA) where: Base-Base interactions energy: -55.402 where: short stacking energy: -32.269 Base-Backbone interact. energy: 0.210 local terms energy: -62.578299 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -1.479 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -85.428635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.428635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.428635 (E_RNA) where: Base-Base interactions energy: -38.986 where: short stacking energy: -29.226 Base-Backbone interact. energy: -0.405 local terms energy: -46.038249 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: 0.049 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -258.974671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.974671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.974671 (E_RNA) where: Base-Base interactions energy: -165.641 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.412 local terms energy: -92.921134 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -24.939 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -258.523155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.523155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.523155 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.096 local terms energy: -90.529309 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -21.235 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -218.563001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.563001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.563001 (E_RNA) where: Base-Base interactions energy: -135.028 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.300 local terms energy: -83.234660 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -226.697530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.697530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.697530 (E_RNA) where: Base-Base interactions energy: -146.964 where: short stacking energy: -63.537 Base-Backbone interact. energy: -1.072 local terms energy: -78.661421 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -175.376549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.376549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.376549 (E_RNA) where: Base-Base interactions energy: -110.081 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.059 local terms energy: -65.236458 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -12.089 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: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -135.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.889592 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -37.593 Base-Backbone interact. energy: -0.085 local terms energy: -55.983451 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -92.277530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.277530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.277530 (E_RNA) where: Base-Base interactions energy: -34.695 where: short stacking energy: -32.591 Base-Backbone interact. energy: -0.252 local terms energy: -57.330867 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -3.290 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -85.943476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.943476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.943476 (E_RNA) where: Base-Base interactions energy: -25.377 where: short stacking energy: -25.377 Base-Backbone interact. energy: -0.905 local terms energy: -59.661391 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -86.291779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.291779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.291779 (E_RNA) where: Base-Base interactions energy: -30.421 where: short stacking energy: -30.126 Base-Backbone interact. energy: -0.130 local terms energy: -55.740919 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -85.441341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.441341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.441341 (E_RNA) where: Base-Base interactions energy: -34.527 where: short stacking energy: -25.968 Base-Backbone interact. energy: -0.236 local terms energy: -50.677984 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -260.603879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.603879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.603879 (E_RNA) where: Base-Base interactions energy: -167.773 where: short stacking energy: -82.494 Base-Backbone interact. energy: -2.981 local terms energy: -89.849550 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -237.405052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.405052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.405052 (E_RNA) where: Base-Base interactions energy: -159.500 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.008 local terms energy: -77.897320 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -234.848346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.848346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.848346 (E_RNA) where: Base-Base interactions energy: -147.419 where: short stacking energy: -69.198 Base-Backbone interact. energy: 1.134 local terms energy: -88.562855 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -233.540219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.540219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.540219 (E_RNA) where: Base-Base interactions energy: -154.742 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.202 local terms energy: -78.596352 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -174.269406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.269406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.269406 (E_RNA) where: Base-Base interactions energy: -100.346 where: short stacking energy: -54.080 Base-Backbone interact. energy: -0.115 local terms energy: -73.808208 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -16.225 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: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -142.153272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.153272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.153272 (E_RNA) where: Base-Base interactions energy: -75.632 where: short stacking energy: -45.817 Base-Backbone interact. energy: -0.023 local terms energy: -66.497702 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.814 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -110.449729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.449729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.449729 (E_RNA) where: Base-Base interactions energy: -48.490 where: short stacking energy: -39.092 Base-Backbone interact. energy: 3.285 local terms energy: -65.244246 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -2.210 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -100.532758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.532758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.532758 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -30.316 Base-Backbone interact. energy: -0.204 local terms energy: -56.977071 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -95.845689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.845689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.845689 (E_RNA) where: Base-Base interactions energy: -34.766 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.003 local terms energy: -61.077064 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -96.456691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.456691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.456691 (E_RNA) where: Base-Base interactions energy: -46.030 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.768 local terms energy: -49.658531 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -2.895 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -241.864920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.864920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.864920 (E_RNA) where: Base-Base interactions energy: -152.790 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.126 local terms energy: -88.948768 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -20.695 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -258.349237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.349237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.349237 (E_RNA) where: Base-Base interactions energy: -171.778 where: short stacking energy: -78.663 Base-Backbone interact. energy: -0.344 local terms energy: -86.227365 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -19.449 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -244.698112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.698112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.698112 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.674 local terms energy: -79.673846 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -8.227 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -222.372460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.372460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.372460 (E_RNA) where: Base-Base interactions energy: -141.570 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.104 local terms energy: -80.698566 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -15.769 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: 138 Temperature: 1.100000 Total energy: -198.393271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.393271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.393271 (E_RNA) where: Base-Base interactions energy: -129.806 where: short stacking energy: -46.433 Base-Backbone interact. energy: -0.356 local terms energy: -68.231455 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -131.342039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.342039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.342039 (E_RNA) where: Base-Base interactions energy: -66.243 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.151 local terms energy: -64.948760 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -102.704455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.704455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.704455 (E_RNA) where: Base-Base interactions energy: -36.547 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.008 local terms energy: -66.149155 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -87.251578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.251578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.251578 (E_RNA) where: Base-Base interactions energy: -35.804 where: short stacking energy: -27.712 Base-Backbone interact. energy: 0.672 local terms energy: -52.119810 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -88.015170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.015170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.015170 (E_RNA) where: Base-Base interactions energy: -29.346 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.136 local terms energy: -58.533828 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -89.652494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.652494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.652494 (E_RNA) where: Base-Base interactions energy: -33.304 where: short stacking energy: -8.107 Base-Backbone interact. energy: -1.732 local terms energy: -54.616182 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: 7.795 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -246.443793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.443793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.443793 (E_RNA) where: Base-Base interactions energy: -160.719 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.264 local terms energy: -85.460951 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -20.283 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -253.854381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.854381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.854381 (E_RNA) where: Base-Base interactions energy: -165.289 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.863 local terms energy: -87.702845 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -22.095 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -247.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.226001 (E_RNA) where: Base-Base interactions energy: -158.531 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.009 local terms energy: -88.686574 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -25.445 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -221.659489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.659489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.659489 (E_RNA) where: Base-Base interactions energy: -145.914 where: short stacking energy: -67.751 Base-Backbone interact. energy: 1.885 local terms energy: -77.630140 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -221.470732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.470732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.470732 (E_RNA) where: Base-Base interactions energy: -139.552 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.016 local terms energy: -81.902644 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -144.350481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.350481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.350481 (E_RNA) where: Base-Base interactions energy: -77.672 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.061 local terms energy: -66.618323 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -102.230567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.230567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.230567 (E_RNA) where: Base-Base interactions energy: -46.807 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.069 local terms energy: -55.354634 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -6.734 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -92.976684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.976684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.976684 (E_RNA) where: Base-Base interactions energy: -32.447 where: short stacking energy: -26.765 Base-Backbone interact. energy: -1.046 local terms energy: -59.484002 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -1.359 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: 139 Temperature: 1.300000 Total energy: -96.103752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.103752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.103752 (E_RNA) where: Base-Base interactions energy: -34.583 where: short stacking energy: -17.601 Base-Backbone interact. energy: -0.063 local terms energy: -61.457706 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -86.170181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.170181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.170181 (E_RNA) where: Base-Base interactions energy: -26.720 where: short stacking energy: -22.866 Base-Backbone interact. energy: -0.319 local terms energy: -59.131244 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -1.886 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -266.013283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.013283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.013283 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -82.091 Base-Backbone interact. energy: -0.240 local terms energy: -86.722593 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -25.957 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -261.738788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.738788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.738788 (E_RNA) where: Base-Base interactions energy: -164.111 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.911 local terms energy: -96.717211 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -13.101 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -248.978268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.978268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.978268 (E_RNA) where: Base-Base interactions energy: -158.211 where: short stacking energy: -73.970 Base-Backbone interact. energy: -2.425 local terms energy: -88.342923 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -220.570093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.570093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.570093 (E_RNA) where: Base-Base interactions energy: -149.769 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.571 local terms energy: -70.229370 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -218.276570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.276570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.276570 (E_RNA) where: Base-Base interactions energy: -134.774 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.585 local terms energy: -82.918183 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -21.526 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -157.081697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.081697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.081697 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -44.140 Base-Backbone interact. energy: -0.357 local terms energy: -76.925249 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -10.911 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -101.624514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.624514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.624514 (E_RNA) where: Base-Base interactions energy: -39.006 where: short stacking energy: -25.285 Base-Backbone interact. energy: -0.718 local terms energy: -61.900343 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -98.067968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.067968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.067968 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.405 local terms energy: -49.239250 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -96.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.567928 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.070 local terms energy: -55.430702 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -94.762767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.762767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.762767 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.069 local terms energy: -60.482822 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -4.642 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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -252.274943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.274943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.274943 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -70.602 Base-Backbone interact. energy: 0.667 local terms energy: -94.828789 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -25.587 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -262.865481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.865481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.865481 (E_RNA) where: Base-Base interactions energy: -171.220 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.010 local terms energy: -91.635161 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -253.000689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.000689 (E_RNA) where: Base-Base interactions energy: -163.472 where: short stacking energy: -72.380 Base-Backbone interact. energy: -0.262 local terms energy: -89.266828 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -14.237 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -224.636730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.636730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.636730 (E_RNA) where: Base-Base interactions energy: -138.956 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.056 local terms energy: -85.624769 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -210.364909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.364909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.364909 (E_RNA) where: Base-Base interactions energy: -129.878 where: short stacking energy: -57.504 Base-Backbone interact. energy: -0.156 local terms energy: -80.331103 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -108.935374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935374 (E_RNA) where: Base-Base interactions energy: -60.272 where: short stacking energy: -26.300 Base-Backbone interact. energy: -0.393 local terms energy: -48.269645 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -120.001855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.001855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.001855 (E_RNA) where: Base-Base interactions energy: -59.174 where: short stacking energy: -36.584 Base-Backbone interact. energy: -0.086 local terms energy: -60.741941 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -3.883 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: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -94.184274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.184274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.184274 (E_RNA) where: Base-Base interactions energy: -36.352 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.915 local terms energy: -56.917257 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: 3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -83.069551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.069551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.069551 (E_RNA) where: Base-Base interactions energy: -26.558 where: short stacking energy: -22.441 Base-Backbone interact. energy: -0.485 local terms energy: -56.026574 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -0.689 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -78.428024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.428024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.428024 (E_RNA) where: Base-Base interactions energy: -24.925 where: short stacking energy: -24.925 Base-Backbone interact. energy: -0.014 local terms energy: -53.488300 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -269.102711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.102711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.102711 (E_RNA) where: Base-Base interactions energy: -170.039 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.055 local terms energy: -99.008769 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -260.700274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.700274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.700274 (E_RNA) where: Base-Base interactions energy: -169.222 where: short stacking energy: -81.484 Base-Backbone interact. energy: 1.073 local terms energy: -92.551093 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -26.833 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -225.166967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.166967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.166967 (E_RNA) where: Base-Base interactions energy: -145.597 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.109 local terms energy: -79.461564 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -18.809 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -247.643546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.643546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.643546 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.405 local terms energy: -86.845573 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -219.807708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807708 (E_RNA) where: Base-Base interactions energy: -144.087 where: short stacking energy: -60.830 Base-Backbone interact. energy: 1.415 local terms energy: -77.136185 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -124.657828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.657828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.657828 (E_RNA) where: Base-Base interactions energy: -64.887 where: short stacking energy: -36.637 Base-Backbone interact. energy: 0.316 local terms energy: -60.086408 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -5.267 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -140.346558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.346558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.346558 (E_RNA) where: Base-Base interactions energy: -83.411 where: short stacking energy: -40.489 Base-Backbone interact. energy: -0.121 local terms energy: -56.814870 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -105.501318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.501318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.501318 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -28.014 Base-Backbone interact. energy: 0.421 local terms energy: -62.644243 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -84.685494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.685494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.685494 (E_RNA) where: Base-Base interactions energy: -34.159 where: short stacking energy: -27.900 Base-Backbone interact. energy: -0.294 local terms energy: -50.231809 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -85.936049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.936049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.936049 (E_RNA) where: Base-Base interactions energy: -29.090 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.115 local terms energy: -56.730712 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -266.024164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.024164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.024164 (E_RNA) where: Base-Base interactions energy: -169.211 where: short stacking energy: -79.098 Base-Backbone interact. energy: -0.608 local terms energy: -96.205569 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -26.018 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -260.373694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.373694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.373694 (E_RNA) where: Base-Base interactions energy: -175.514 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.197 local terms energy: -84.662546 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -231.605647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.605647 (E_RNA) where: Base-Base interactions energy: -146.466 where: short stacking energy: -61.409 Base-Backbone interact. energy: -0.125 local terms energy: -85.013812 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -223.042358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.042358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.042358 (E_RNA) where: Base-Base interactions energy: -153.504 where: short stacking energy: -59.754 Base-Backbone interact. energy: -0.398 local terms energy: -69.139521 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -178.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.991748 (E_RNA) where: Base-Base interactions energy: -113.472 where: short stacking energy: -41.723 Base-Backbone interact. energy: -0.719 local terms energy: -64.801327 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -5.282 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -119.257927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.257927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.257927 (E_RNA) where: Base-Base interactions energy: -57.867 where: short stacking energy: -32.021 Base-Backbone interact. energy: 1.769 local terms energy: -63.159925 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.567 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -93.754944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.754944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.754944 (E_RNA) where: Base-Base interactions energy: -34.121 where: short stacking energy: -34.121 Base-Backbone interact. energy: -0.230 local terms energy: -59.403678 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: 3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -94.411084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.411084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.411084 (E_RNA) where: Base-Base interactions energy: -35.081 where: short stacking energy: -33.058 Base-Backbone interact. energy: -0.243 local terms energy: -59.086655 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -81.829029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.829029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.829029 (E_RNA) where: Base-Base interactions energy: -24.703 where: short stacking energy: -24.703 Base-Backbone interact. energy: -0.355 local terms energy: -56.770721 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -79.985716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.985716 (E_RNA) where: Base-Base interactions energy: -20.953 where: short stacking energy: -17.017 Base-Backbone interact. energy: -0.453 local terms energy: -58.580060 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -266.038935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.038935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.038935 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.083 local terms energy: -96.461929 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -265.304670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.304670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.304670 (E_RNA) where: Base-Base interactions energy: -170.126 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.939 local terms energy: -94.238985 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -26.302 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -232.943691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.943691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.943691 (E_RNA) where: Base-Base interactions energy: -157.280 where: short stacking energy: -68.905 Base-Backbone interact. energy: -1.160 local terms energy: -74.504089 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -16.701 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -220.537803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.537803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.537803 (E_RNA) where: Base-Base interactions energy: -142.308 where: short stacking energy: -62.097 Base-Backbone interact. energy: -0.260 local terms energy: -77.969965 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -173.114396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.114396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.114396 (E_RNA) where: Base-Base interactions energy: -103.520 where: short stacking energy: -51.489 Base-Backbone interact. energy: -1.849 local terms energy: -67.745233 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -110.419752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.419752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.419752 (E_RNA) where: Base-Base interactions energy: -53.479 where: short stacking energy: -43.670 Base-Backbone interact. energy: 0.113 local terms energy: -57.053521 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -108.838151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.838151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.838151 (E_RNA) where: Base-Base interactions energy: -44.300 where: short stacking energy: -22.788 Base-Backbone interact. energy: -0.451 local terms energy: -64.087653 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -95.642427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.642427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.642427 (E_RNA) where: Base-Base interactions energy: -38.498 where: short stacking energy: -29.195 Base-Backbone interact. energy: -0.014 local terms energy: -57.130423 where: bonds (distance) C4'-P energy: -6.882 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -4.626 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -89.138172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.138172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.138172 (E_RNA) where: Base-Base interactions energy: -34.515 where: short stacking energy: -26.634 Base-Backbone interact. energy: -1.298 local terms energy: -53.324575 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -79.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.382772 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -21.278 Base-Backbone interact. energy: -2.650 local terms energy: -41.950417 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: 3.777 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -269.082475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.082475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.082475 (E_RNA) where: Base-Base interactions energy: -171.566 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.174 local terms energy: -97.341950 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -28.053 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -264.701896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.701896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.701896 (E_RNA) where: Base-Base interactions energy: -167.221 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.648 local terms energy: -96.832840 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -27.657 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: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -222.522950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.522950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.522950 (E_RNA) where: Base-Base interactions energy: -143.579 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.378 local terms energy: -78.565781 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -15.818 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -220.718685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.718685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.718685 (E_RNA) where: Base-Base interactions energy: -146.362 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.055 local terms energy: -74.302087 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -178.936062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.936062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.936062 (E_RNA) where: Base-Base interactions energy: -100.451 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.172 local terms energy: -78.313210 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -100.743609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.743609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.743609 (E_RNA) where: Base-Base interactions energy: -39.722 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.173 local terms energy: -60.848807 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -104.326205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.326205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326205 (E_RNA) where: Base-Base interactions energy: -36.785 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.200 local terms energy: -67.341726 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -120.586312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.586312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.586312 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -26.971 Base-Backbone interact. energy: -0.051 local terms energy: -68.084678 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -4.486 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: 145 Temperature: 1.300000 Total energy: -79.316281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.316281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.316281 (E_RNA) where: Base-Base interactions energy: -20.221 where: short stacking energy: -19.966 Base-Backbone interact. energy: -0.086 local terms energy: -59.009719 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -86.285588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.285588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.285588 (E_RNA) where: Base-Base interactions energy: -35.392 where: short stacking energy: -26.477 Base-Backbone interact. energy: 0.396 local terms energy: -51.289426 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -268.279504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.279504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.279504 (E_RNA) where: Base-Base interactions energy: -175.295 where: short stacking energy: -85.001 Base-Backbone interact. energy: -0.712 local terms energy: -92.272531 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -263.158815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.158815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.158815 (E_RNA) where: Base-Base interactions energy: -170.482 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.068 local terms energy: -92.608736 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -22.130 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -240.740385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.740385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.740385 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.246 local terms energy: -84.968451 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -226.998247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998247 (E_RNA) where: Base-Base interactions energy: -151.964 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.763 local terms energy: -74.271219 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -191.861323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.861323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.861323 (E_RNA) where: Base-Base interactions energy: -117.754 where: short stacking energy: -52.789 Base-Backbone interact. energy: -0.151 local terms energy: -73.956830 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -12.907 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -116.998107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.998107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.998107 (E_RNA) where: Base-Base interactions energy: -61.195 where: short stacking energy: -38.874 Base-Backbone interact. energy: -0.010 local terms energy: -55.792974 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -142.354726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354726 (E_RNA) where: Base-Base interactions energy: -77.604 where: short stacking energy: -42.409 Base-Backbone interact. energy: -1.338 local terms energy: -63.412857 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -91.085915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.085915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.085915 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -20.215 Base-Backbone interact. energy: -0.187 local terms energy: -55.414890 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -91.668881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.668881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.668881 (E_RNA) where: Base-Base interactions energy: -41.833 where: short stacking energy: -27.178 Base-Backbone interact. energy: 1.236 local terms energy: -51.072105 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -1.920 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -83.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.437260 (E_RNA) where: Base-Base interactions energy: -32.046 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.052 local terms energy: -51.339618 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -270.620621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.620621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.620621 (E_RNA) where: Base-Base interactions energy: -171.797 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.847 local terms energy: -97.976868 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -243.436999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.436999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.436999 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.052 local terms energy: -86.773362 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -257.796712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.796712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.796712 (E_RNA) where: Base-Base interactions energy: -159.207 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.346 local terms energy: -98.243747 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -223.466478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.466478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.466478 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.245 local terms energy: -78.834435 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -216.306238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.306238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.306238 (E_RNA) where: Base-Base interactions energy: -130.447 where: short stacking energy: -57.736 Base-Backbone interact. energy: -0.099 local terms energy: -85.760069 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -137.495298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.495298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.495298 (E_RNA) where: Base-Base interactions energy: -80.671 where: short stacking energy: -48.243 Base-Backbone interact. energy: -0.149 local terms energy: -56.675542 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -7.168 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: 147 Temperature: 1.200000 Total energy: -130.334945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.334945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.334945 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -38.995 Base-Backbone interact. energy: -0.387 local terms energy: -66.039184 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -134.660175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.660175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.660175 (E_RNA) where: Base-Base interactions energy: -80.647 where: short stacking energy: -33.507 Base-Backbone interact. energy: 0.628 local terms energy: -54.641429 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -6.457 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -96.378642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.378642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.378642 (E_RNA) where: Base-Base interactions energy: -49.676 where: short stacking energy: -26.549 Base-Backbone interact. energy: -0.412 local terms energy: -46.290626 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -1.250 tors. eta vs tors. theta energy: -2.649 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -80.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.001039 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -21.005 Base-Backbone interact. energy: -0.198 local terms energy: -49.746617 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -2.998 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -263.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.107481 (E_RNA) where: Base-Base interactions energy: -165.817 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.061 local terms energy: -97.229930 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -237.022505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.022505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.022505 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.727 local terms energy: -84.573344 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -222.781217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.781217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.781217 (E_RNA) where: Base-Base interactions energy: -142.071 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.589 local terms energy: -80.120984 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -241.796582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.796582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.796582 (E_RNA) where: Base-Base interactions energy: -151.478 where: short stacking energy: -68.232 Base-Backbone interact. energy: -0.001 local terms energy: -90.316680 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -216.199854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.199854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.199854 (E_RNA) where: Base-Base interactions energy: -136.806 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.937 local terms energy: -78.456416 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -152.405376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.405376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.405376 (E_RNA) where: Base-Base interactions energy: -81.930 where: short stacking energy: -48.820 Base-Backbone interact. energy: -0.620 local terms energy: -69.855769 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -104.622882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.622882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.622882 (E_RNA) where: Base-Base interactions energy: -50.282 where: short stacking energy: -26.782 Base-Backbone interact. energy: -0.289 local terms energy: -54.051474 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -111.396630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.396630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.396630 (E_RNA) where: Base-Base interactions energy: -53.400 where: short stacking energy: -19.457 Base-Backbone interact. energy: 1.430 local terms energy: -59.426468 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -85.000558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.000558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.000558 (E_RNA) where: Base-Base interactions energy: -37.460 where: short stacking energy: -19.610 Base-Backbone interact. energy: -0.432 local terms energy: -47.107889 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: 7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -89.202819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.202819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.202819 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -28.811 Base-Backbone interact. energy: 1.412 local terms energy: -54.115831 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -1.473 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -259.642747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.642747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.642747 (E_RNA) where: Base-Base interactions energy: -166.840 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.016 local terms energy: -92.786140 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -243.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.147359 (E_RNA) where: Base-Base interactions energy: -159.651 where: short stacking energy: -71.388 Base-Backbone interact. energy: -0.514 local terms energy: -82.982438 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -17.392 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -237.956139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.956139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.956139 (E_RNA) where: Base-Base interactions energy: -153.199 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.769 local terms energy: -83.988172 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -249.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.198107 (E_RNA) where: Base-Base interactions energy: -161.842 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.041 local terms energy: -87.314665 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -24.000 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: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -182.900782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.900782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.900782 (E_RNA) where: Base-Base interactions energy: -116.942 where: short stacking energy: -53.317 Base-Backbone interact. energy: 0.004 local terms energy: -65.962228 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -137.615289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.615289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.615289 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -42.467 Base-Backbone interact. energy: 0.255 local terms energy: -68.323418 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -6.896 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -103.122856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.122856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.122856 (E_RNA) where: Base-Base interactions energy: -39.054 where: short stacking energy: -27.726 Base-Backbone interact. energy: 0.768 local terms energy: -64.837723 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -96.535105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.535105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.535105 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.120 local terms energy: -52.724038 where: bonds (distance) C4'-P energy: -9.261 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -2.083 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -92.334923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.334923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334923 (E_RNA) where: Base-Base interactions energy: -40.670 where: short stacking energy: -39.716 Base-Backbone interact. energy: -0.314 local terms energy: -51.351217 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -9.241 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -89.221160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.221160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.221160 (E_RNA) where: Base-Base interactions energy: -35.316 where: short stacking energy: -27.152 Base-Backbone interact. energy: 1.110 local terms energy: -55.015393 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -239.808530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.808530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.808530 (E_RNA) where: Base-Base interactions energy: -146.766 where: short stacking energy: -64.723 Base-Backbone interact. energy: 0.009 local terms energy: -93.052363 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -242.238516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.238516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.238516 (E_RNA) where: Base-Base interactions energy: -154.555 where: short stacking energy: -71.830 Base-Backbone interact. energy: -0.453 local terms energy: -87.230000 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -254.346191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.346191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.346191 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.532 local terms energy: -88.733402 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -234.644837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.644837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.644837 (E_RNA) where: Base-Base interactions energy: -147.439 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.409 local terms energy: -86.797145 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -172.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.002565 (E_RNA) where: Base-Base interactions energy: -96.472 where: short stacking energy: -46.821 Base-Backbone interact. energy: -0.405 local terms energy: -75.125896 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -170.755751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.755751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.755751 (E_RNA) where: Base-Base interactions energy: -106.033 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.166 local terms energy: -64.556865 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.781 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -114.307674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.307674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.307674 (E_RNA) where: Base-Base interactions energy: -48.505 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.015 local terms energy: -65.788288 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -96.582843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.582843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.582843 (E_RNA) where: Base-Base interactions energy: -37.058 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.462 local terms energy: -59.062624 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -86.607573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.607573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.607573 (E_RNA) where: Base-Base interactions energy: -27.310 where: short stacking energy: -22.665 Base-Backbone interact. energy: -0.331 local terms energy: -58.966173 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: 2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -92.029533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.029533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029533 (E_RNA) where: Base-Base interactions energy: -32.621 where: short stacking energy: -27.578 Base-Backbone interact. energy: -0.209 local terms energy: -59.199974 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -6.016 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -248.513687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.513687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.513687 (E_RNA) where: Base-Base interactions energy: -159.827 where: short stacking energy: -74.043 Base-Backbone interact. energy: -0.388 local terms energy: -88.298106 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -18.277 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -260.390645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.390645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.390645 (E_RNA) where: Base-Base interactions energy: -163.993 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.017 local terms energy: -96.380134 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -24.825 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -251.029676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.029676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.029676 (E_RNA) where: Base-Base interactions energy: -169.610 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.525 local terms energy: -80.894716 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -231.675354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.675354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.675354 (E_RNA) where: Base-Base interactions energy: -154.833 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.761 local terms energy: -76.081930 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -145.561548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.561548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.561548 (E_RNA) where: Base-Base interactions energy: -77.561 where: short stacking energy: -43.979 Base-Backbone interact. energy: 0.762 local terms energy: -68.762439 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -172.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.897542 (E_RNA) where: Base-Base interactions energy: -100.310 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.511 local terms energy: -72.076581 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -102.545813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.545813 (E_RNA) where: Base-Base interactions energy: -40.056 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.147 local terms energy: -62.342908 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -10.656 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -97.907988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.907988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.907988 (E_RNA) where: Base-Base interactions energy: -31.964 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.026 local terms energy: -65.917408 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -4.878 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -89.754306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.754306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.754306 (E_RNA) where: Base-Base interactions energy: -28.599 where: short stacking energy: -19.970 Base-Backbone interact. energy: 0.468 local terms energy: -61.623645 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -84.872587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.872587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.872587 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -26.843 Base-Backbone interact. energy: -0.675 local terms energy: -49.302001 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -261.651243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.651243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.651243 (E_RNA) where: Base-Base interactions energy: -168.985 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.135 local terms energy: -92.530815 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -239.075334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.075334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.075334 (E_RNA) where: Base-Base interactions energy: -157.351 where: short stacking energy: -67.638 Base-Backbone interact. energy: -0.557 local terms energy: -81.167495 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -241.944856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.944856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.944856 (E_RNA) where: Base-Base interactions energy: -158.343 where: short stacking energy: -69.457 Base-Backbone interact. energy: -0.840 local terms energy: -82.762392 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -223.453310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.453310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.453310 (E_RNA) where: Base-Base interactions energy: -147.931 where: short stacking energy: -53.945 Base-Backbone interact. energy: -1.884 local terms energy: -73.638109 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -16.563 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -174.919958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.919958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.919958 (E_RNA) where: Base-Base interactions energy: -91.572 where: short stacking energy: -56.270 Base-Backbone interact. energy: -1.378 local terms energy: -81.970169 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.864 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -143.084769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.084769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.084769 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -38.055 Base-Backbone interact. energy: -0.054 local terms energy: -66.044509 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -85.264911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.264911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.264911 (E_RNA) where: Base-Base interactions energy: -36.236 where: short stacking energy: -17.979 Base-Backbone interact. energy: -0.992 local terms energy: -48.037023 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -99.259925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.259925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259925 (E_RNA) where: Base-Base interactions energy: -38.792 where: short stacking energy: -36.458 Base-Backbone interact. energy: 0.742 local terms energy: -61.209051 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -89.737065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.737065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.737065 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -21.952 Base-Backbone interact. energy: -0.597 local terms energy: -53.987157 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 3.893 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: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -90.190922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.190922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.190922 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -28.497 Base-Backbone interact. energy: 1.199 local terms energy: -54.602529 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -256.725118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.725118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.725118 (E_RNA) where: Base-Base interactions energy: -169.317 where: short stacking energy: -75.988 Base-Backbone interact. energy: 0.056 local terms energy: -87.463804 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -20.896 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -254.660032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.660032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.660032 (E_RNA) where: Base-Base interactions energy: -162.436 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.041 local terms energy: -92.183032 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -22.767 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -224.382301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.382301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.382301 (E_RNA) where: Base-Base interactions energy: -147.085 where: short stacking energy: -59.756 Base-Backbone interact. energy: -0.897 local terms energy: -76.399905 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -214.353473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.353473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.353473 (E_RNA) where: Base-Base interactions energy: -136.126 where: short stacking energy: -53.056 Base-Backbone interact. energy: -0.857 local terms energy: -77.370284 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -159.731471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.731471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.731471 (E_RNA) where: Base-Base interactions energy: -93.797 where: short stacking energy: -41.376 Base-Backbone interact. energy: 1.096 local terms energy: -67.030472 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -127.859609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.859609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.859609 (E_RNA) where: Base-Base interactions energy: -71.479 where: short stacking energy: -27.285 Base-Backbone interact. energy: 0.216 local terms energy: -56.597167 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -112.004909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.004909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.004909 (E_RNA) where: Base-Base interactions energy: -48.624 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.204 local terms energy: -63.176693 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -106.638319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.638319 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.276 local terms energy: -66.418109 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -8.130 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -101.680373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.680373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.680373 (E_RNA) where: Base-Base interactions energy: -31.910 where: short stacking energy: -21.120 Base-Backbone interact. energy: -0.201 local terms energy: -69.569463 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -84.666066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.666066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.666066 (E_RNA) where: Base-Base interactions energy: -27.486 where: short stacking energy: -27.886 Base-Backbone interact. energy: -0.196 local terms energy: -56.984267 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -2.219 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -265.751492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.751492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.751492 (E_RNA) where: Base-Base interactions energy: -165.123 where: short stacking energy: -78.452 Base-Backbone interact. energy: -0.104 local terms energy: -100.524905 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -259.139181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.139181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.139181 (E_RNA) where: Base-Base interactions energy: -170.871 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.005 local terms energy: -88.263145 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -20.930 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -234.105114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.105114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.105114 (E_RNA) where: Base-Base interactions energy: -153.785 where: short stacking energy: -65.360 Base-Backbone interact. energy: -0.226 local terms energy: -80.094269 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -226.176892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.176892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.176892 (E_RNA) where: Base-Base interactions energy: -147.097 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.177 local terms energy: -78.903335 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -175.554131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.554131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.554131 (E_RNA) where: Base-Base interactions energy: -102.054 where: short stacking energy: -56.659 Base-Backbone interact. energy: -0.055 local terms energy: -73.445728 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -101.340616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.340616 (E_RNA) where: Base-Base interactions energy: -46.786 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.224 local terms energy: -54.331223 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -4.392 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: 154 Temperature: 1.200000 Total energy: -91.590559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.590559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.590559 (E_RNA) where: Base-Base interactions energy: -33.125 where: short stacking energy: -30.099 Base-Backbone interact. energy: -0.265 local terms energy: -58.200852 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -2.435 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: 154 Temperature: 1.250000 Total energy: -98.045022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.045022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.045022 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -33.002 Base-Backbone interact. energy: 0.366 local terms energy: -57.568966 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -98.936159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.936159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.936159 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.662 local terms energy: -54.900787 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -1.072 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -87.845574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.845574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.845574 (E_RNA) where: Base-Base interactions energy: -39.457 where: short stacking energy: -17.725 Base-Backbone interact. energy: -0.338 local terms energy: -48.050683 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: 6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -265.529321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.529321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.529321 (E_RNA) where: Base-Base interactions energy: -168.697 where: short stacking energy: -80.308 Base-Backbone interact. energy: -0.725 local terms energy: -96.108163 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -24.616 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -258.138374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.138374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.138374 (E_RNA) where: Base-Base interactions energy: -169.088 where: short stacking energy: -77.672 Base-Backbone interact. energy: -0.059 local terms energy: -88.990734 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -231.938542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.938542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.938542 (E_RNA) where: Base-Base interactions energy: -158.882 where: short stacking energy: -70.022 Base-Backbone interact. energy: 0.671 local terms energy: -73.727685 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -224.986880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.986880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.986880 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.027 local terms energy: -81.562228 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -194.195265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.195265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.195265 (E_RNA) where: Base-Base interactions energy: -119.664 where: short stacking energy: -58.032 Base-Backbone interact. energy: -1.035 local terms energy: -73.496658 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -103.070203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.070203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.070203 (E_RNA) where: Base-Base interactions energy: -45.415 where: short stacking energy: -43.293 Base-Backbone interact. energy: 0.721 local terms energy: -58.375595 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -11.497 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -97.036739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.036739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.036739 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -30.298 Base-Backbone interact. energy: 0.226 local terms energy: -64.603500 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -129.878450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.878450 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -48.655 Base-Backbone interact. energy: 0.726 local terms energy: -56.024094 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -8.053 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: 155 Temperature: 1.300000 Total energy: -101.063405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.063405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.063405 (E_RNA) where: Base-Base interactions energy: -38.941 where: short stacking energy: -38.941 Base-Backbone interact. energy: -0.167 local terms energy: -61.955810 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -7.744 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -93.359228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.359228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.359228 (E_RNA) where: Base-Base interactions energy: -30.552 where: short stacking energy: -19.833 Base-Backbone interact. energy: 0.673 local terms energy: -63.480302 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: 2.690 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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -249.047441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.047441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.047441 (E_RNA) where: Base-Base interactions energy: -162.696 where: short stacking energy: -69.905 Base-Backbone interact. energy: -0.108 local terms energy: -86.243800 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -262.023414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.023414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.023414 (E_RNA) where: Base-Base interactions energy: -165.843 where: short stacking energy: -77.555 Base-Backbone interact. energy: -0.745 local terms energy: -95.435218 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -13.461 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: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -232.235347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.235347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.235347 (E_RNA) where: Base-Base interactions energy: -155.463 where: short stacking energy: -54.604 Base-Backbone interact. energy: -1.015 local terms energy: -75.757501 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -214.596055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.596055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.596055 (E_RNA) where: Base-Base interactions energy: -140.503 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.696 local terms energy: -73.397214 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -207.929295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.929295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.929295 (E_RNA) where: Base-Base interactions energy: -133.297 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.661 local terms energy: -73.970960 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -124.238502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.238502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.238502 (E_RNA) where: Base-Base interactions energy: -48.964 where: short stacking energy: -21.048 Base-Backbone interact. energy: -1.050 local terms energy: -74.225212 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -4.432 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -96.672675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.672675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.672675 (E_RNA) where: Base-Base interactions energy: -35.123 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.239 local terms energy: -61.310905 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -95.123772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123772 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -34.274 Base-Backbone interact. energy: 1.223 local terms energy: -58.986218 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -1.582 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -86.671428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.671428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.671428 (E_RNA) where: Base-Base interactions energy: -31.777 where: short stacking energy: -27.385 Base-Backbone interact. energy: 0.564 local terms energy: -55.458286 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -6.703 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -82.524572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.524572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.524572 (E_RNA) where: Base-Base interactions energy: -28.493 where: short stacking energy: -24.425 Base-Backbone interact. energy: -0.225 local terms energy: -53.806789 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -266.898079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.898079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.898079 (E_RNA) where: Base-Base interactions energy: -173.675 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.078 local terms energy: -93.144292 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -254.752608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.752608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.752608 (E_RNA) where: Base-Base interactions energy: -163.516 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.131 local terms energy: -91.105242 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -228.503962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.503962 (E_RNA) where: Base-Base interactions energy: -145.695 where: short stacking energy: -61.627 Base-Backbone interact. energy: -0.466 local terms energy: -82.342904 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -14.982 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -221.102664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.102664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.102664 (E_RNA) where: Base-Base interactions energy: -142.268 where: short stacking energy: -60.238 Base-Backbone interact. energy: -1.469 local terms energy: -77.366125 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -165.638676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.638676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.638676 (E_RNA) where: Base-Base interactions energy: -96.911 where: short stacking energy: -52.722 Base-Backbone interact. energy: -1.623 local terms energy: -67.104736 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -110.122677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.122677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.122677 (E_RNA) where: Base-Base interactions energy: -41.847 where: short stacking energy: -31.425 Base-Backbone interact. energy: -0.250 local terms energy: -68.025820 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -9.576 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -95.444837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.444837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.444837 (E_RNA) where: Base-Base interactions energy: -39.294 where: short stacking energy: -25.374 Base-Backbone interact. energy: 1.082 local terms energy: -57.233423 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -5.074 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -93.333172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.333172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.333172 (E_RNA) where: Base-Base interactions energy: -35.192 where: short stacking energy: -24.511 Base-Backbone interact. energy: -0.695 local terms energy: -57.446283 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -95.370763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.370763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370763 (E_RNA) where: Base-Base interactions energy: -34.143 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.515 local terms energy: -60.712903 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -92.604815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.604815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.604815 (E_RNA) where: Base-Base interactions energy: -31.420 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.082 local terms energy: -61.103590 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -275.055157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.055157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.055157 (E_RNA) where: Base-Base interactions energy: -173.405 where: short stacking energy: -79.764 Base-Backbone interact. energy: -0.698 local terms energy: -100.951952 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -261.157592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.157592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.157592 (E_RNA) where: Base-Base interactions energy: -170.044 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.002 local terms energy: -91.112441 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -226.789533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.789533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.789533 (E_RNA) where: Base-Base interactions energy: -143.693 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.668 local terms energy: -82.428595 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -220.103225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.103225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.103225 (E_RNA) where: Base-Base interactions energy: -145.646 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.299 local terms energy: -74.158560 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -161.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.576369 (E_RNA) where: Base-Base interactions energy: -93.892 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.152 local terms energy: -67.532537 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -11.493 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -107.458073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.458073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.458073 (E_RNA) where: Base-Base interactions energy: -39.987 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.038 local terms energy: -67.433471 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -94.856487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.856487 (E_RNA) where: Base-Base interactions energy: -34.066 where: short stacking energy: -30.457 Base-Backbone interact. energy: 0.684 local terms energy: -61.474576 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -5.181 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -84.992865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.992865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.992865 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -21.962 Base-Backbone interact. energy: -0.140 local terms energy: -54.709307 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -85.416297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.416297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.416297 (E_RNA) where: Base-Base interactions energy: -31.027 where: short stacking energy: -23.895 Base-Backbone interact. energy: 0.004 local terms energy: -54.393443 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -90.346484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.346484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.346484 (E_RNA) where: Base-Base interactions energy: -39.708 where: short stacking energy: -39.808 Base-Backbone interact. energy: -0.827 local terms energy: -49.811461 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -269.650142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.650142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.650142 (E_RNA) where: Base-Base interactions energy: -174.579 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.165 local terms energy: -94.906234 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -266.958277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.958277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.958277 (E_RNA) where: Base-Base interactions energy: -176.466 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.001 local terms energy: -90.490593 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -234.825664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.825664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.825664 (E_RNA) where: Base-Base interactions energy: -154.279 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.865 local terms energy: -79.681811 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -23.273 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -224.402128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.402128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.402128 (E_RNA) where: Base-Base interactions energy: -140.299 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.633 local terms energy: -83.470252 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -18.087 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -191.945469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.945469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.945469 (E_RNA) where: Base-Base interactions energy: -119.946 where: short stacking energy: -59.255 Base-Backbone interact. energy: -0.061 local terms energy: -71.938493 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -115.092255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.092255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.092255 (E_RNA) where: Base-Base interactions energy: -58.006 where: short stacking energy: -41.502 Base-Backbone interact. energy: 0.034 local terms energy: -57.120241 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -133.608767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.608767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.608767 (E_RNA) where: Base-Base interactions energy: -78.772 where: short stacking energy: -28.372 Base-Backbone interact. energy: -0.923 local terms energy: -53.913195 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -108.801003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.801003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.801003 (E_RNA) where: Base-Base interactions energy: -36.692 where: short stacking energy: -30.703 Base-Backbone interact. energy: -1.062 local terms energy: -71.047092 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -6.787 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -88.015867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.015867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.015867 (E_RNA) where: Base-Base interactions energy: -26.262 where: short stacking energy: -26.262 Base-Backbone interact. energy: -0.578 local terms energy: -61.175834 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -88.432888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.432888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.432888 (E_RNA) where: Base-Base interactions energy: -29.646 where: short stacking energy: -29.646 Base-Backbone interact. energy: -0.027 local terms energy: -58.760448 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -6.679 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: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -269.577049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.577049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.577049 (E_RNA) where: Base-Base interactions energy: -172.903 where: short stacking energy: -85.833 Base-Backbone interact. energy: 0.258 local terms energy: -96.932216 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -29.776 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -259.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.694644 (E_RNA) where: Base-Base interactions energy: -170.376 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.002 local terms energy: -89.316753 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -24.858 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -224.642124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.642124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.642124 (E_RNA) where: Base-Base interactions energy: -146.281 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.743 local terms energy: -77.618485 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -237.392691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.392691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.392691 (E_RNA) where: Base-Base interactions energy: -148.169 where: short stacking energy: -69.386 Base-Backbone interact. energy: -1.139 local terms energy: -88.084939 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -20.437 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -183.416022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.416022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.416022 (E_RNA) where: Base-Base interactions energy: -110.425 where: short stacking energy: -57.050 Base-Backbone interact. energy: -0.158 local terms energy: -72.832716 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -11.769 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -102.865327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.865327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.865327 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -28.275 Base-Backbone interact. energy: 1.486 local terms energy: -63.895906 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -1.029 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -102.873194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.873194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873194 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -34.224 Base-Backbone interact. energy: -0.574 local terms energy: -51.362384 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -120.804065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.804065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.804065 (E_RNA) where: Base-Base interactions energy: -59.193 where: short stacking energy: -32.086 Base-Backbone interact. energy: -0.295 local terms energy: -61.315542 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -97.840883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.840883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.840883 (E_RNA) where: Base-Base interactions energy: -35.815 where: short stacking energy: -24.825 Base-Backbone interact. energy: -0.173 local terms energy: -61.852626 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -85.205878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.205878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.205878 (E_RNA) where: Base-Base interactions energy: -26.854 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.341 local terms energy: -58.010774 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -0.436 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -275.479284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.479284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.479284 (E_RNA) where: Base-Base interactions energy: -178.689 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.503 local terms energy: -96.287346 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -264.648360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.648360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.648360 (E_RNA) where: Base-Base interactions energy: -178.353 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.101 local terms energy: -86.193845 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -24.817 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -225.216512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.216512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.216512 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.507 local terms energy: -75.167176 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -15.221 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -229.881587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.881587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.881587 (E_RNA) where: Base-Base interactions energy: -153.685 where: short stacking energy: -65.548 Base-Backbone interact. energy: -0.202 local terms energy: -75.994391 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -184.008749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.008749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.008749 (E_RNA) where: Base-Base interactions energy: -115.776 where: short stacking energy: -61.496 Base-Backbone interact. energy: 0.416 local terms energy: -68.648783 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -95.600370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.600370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.600370 (E_RNA) where: Base-Base interactions energy: -39.203 where: short stacking energy: -20.490 Base-Backbone interact. energy: -1.133 local terms energy: -55.264415 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -103.014177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.014177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.014177 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -30.726 Base-Backbone interact. energy: 1.310 local terms energy: -64.843299 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -93.230381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.230381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.230381 (E_RNA) where: Base-Base interactions energy: -28.204 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.111 local terms energy: -64.915970 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -3.251 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -93.078366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.078366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.078366 (E_RNA) where: Base-Base interactions energy: -29.552 where: short stacking energy: -28.001 Base-Backbone interact. energy: 1.441 local terms energy: -64.967383 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -86.711386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.711386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.711386 (E_RNA) where: Base-Base interactions energy: -25.947 where: short stacking energy: -25.947 Base-Backbone interact. energy: -0.166 local terms energy: -60.598625 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -272.579494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.579494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.579494 (E_RNA) where: Base-Base interactions energy: -171.745 where: short stacking energy: -77.479 Base-Backbone interact. energy: -0.771 local terms energy: -100.063914 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -261.637628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.637628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.637628 (E_RNA) where: Base-Base interactions energy: -169.103 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.032 local terms energy: -92.502729 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -227.246185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.246185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.246185 (E_RNA) where: Base-Base interactions energy: -141.435 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.040 local terms energy: -85.771188 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -21.138 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -222.945620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.945620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.945620 (E_RNA) where: Base-Base interactions energy: -150.830 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.333 local terms energy: -71.782820 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -185.592955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.592955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.592955 (E_RNA) where: Base-Base interactions energy: -105.550 where: short stacking energy: -48.932 Base-Backbone interact. energy: -0.146 local terms energy: -79.896008 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -122.674762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.674762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.674762 (E_RNA) where: Base-Base interactions energy: -45.093 where: short stacking energy: -45.293 Base-Backbone interact. energy: -0.169 local terms energy: -77.412247 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -96.668656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.668656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.668656 (E_RNA) where: Base-Base interactions energy: -37.001 where: short stacking energy: -34.404 Base-Backbone interact. energy: -0.049 local terms energy: -59.618845 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -9.825 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -87.403777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.403777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.403777 (E_RNA) where: Base-Base interactions energy: -29.533 where: short stacking energy: -22.723 Base-Backbone interact. energy: -0.221 local terms energy: -57.649479 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -1.865 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -95.690900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.690900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.690900 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -35.943 Base-Backbone interact. energy: 0.083 local terms energy: -59.830642 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -93.490590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.490590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.490590 (E_RNA) where: Base-Base interactions energy: -40.852 where: short stacking energy: -22.732 Base-Backbone interact. energy: -0.266 local terms energy: -52.372125 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -274.056417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.056417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.056417 (E_RNA) where: Base-Base interactions energy: -180.056 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.103 local terms energy: -93.897439 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -262.501393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.501393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.501393 (E_RNA) where: Base-Base interactions energy: -174.172 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.635 local terms energy: -87.694441 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -227.619482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.619482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.619482 (E_RNA) where: Base-Base interactions energy: -151.167 where: short stacking energy: -54.627 Base-Backbone interact. energy: -0.537 local terms energy: -75.915988 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -241.362891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.362891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.362891 (E_RNA) where: Base-Base interactions energy: -164.440 where: short stacking energy: -63.497 Base-Backbone interact. energy: 0.586 local terms energy: -77.508730 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -168.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.351612 (E_RNA) where: Base-Base interactions energy: -95.711 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.134 local terms energy: -72.506503 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -99.012816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.012816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.012816 (E_RNA) where: Base-Base interactions energy: -44.283 where: short stacking energy: -26.378 Base-Backbone interact. energy: -0.038 local terms energy: -54.691865 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -98.015921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.015921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.015921 (E_RNA) where: Base-Base interactions energy: -31.340 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.108 local terms energy: -66.568327 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -95.573458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.573458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.573458 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -28.442 Base-Backbone interact. energy: -0.218 local terms energy: -54.658642 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -91.112139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.112139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.112139 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -27.931 Base-Backbone interact. energy: -0.226 local terms energy: -51.548624 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -0.511 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -88.637759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.637759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.637759 (E_RNA) where: Base-Base interactions energy: -39.748 where: short stacking energy: -30.057 Base-Backbone interact. energy: 0.162 local terms energy: -49.051956 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -262.431484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.431484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.431484 (E_RNA) where: Base-Base interactions energy: -174.686 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.610 local terms energy: -87.135700 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -252.175089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.175089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.175089 (E_RNA) where: Base-Base interactions energy: -162.735 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.720 local terms energy: -88.720217 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -22.899 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -230.877926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.877926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877926 (E_RNA) where: Base-Base interactions energy: -149.572 where: short stacking energy: -51.744 Base-Backbone interact. energy: -1.058 local terms energy: -80.248431 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -17.965 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: 164 Temperature: 1.050000 Total energy: -222.657254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.657254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.657254 (E_RNA) where: Base-Base interactions energy: -145.328 where: short stacking energy: -58.263 Base-Backbone interact. energy: 3.092 local terms energy: -80.421852 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -120.250541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.250541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.250541 (E_RNA) where: Base-Base interactions energy: -52.284 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.056 local terms energy: -67.911245 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -7.670 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -160.649374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.649374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.649374 (E_RNA) where: Base-Base interactions energy: -82.501 where: short stacking energy: -43.937 Base-Backbone interact. energy: -0.043 local terms energy: -78.104756 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -12.464 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -117.546787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.546787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.546787 (E_RNA) where: Base-Base interactions energy: -41.956 where: short stacking energy: -39.264 Base-Backbone interact. energy: 0.536 local terms energy: -76.126028 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -95.557342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.557342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.557342 (E_RNA) where: Base-Base interactions energy: -40.024 where: short stacking energy: -29.452 Base-Backbone interact. energy: 0.487 local terms energy: -56.020006 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -2.494 tors. eta vs tors. theta energy: -8.922 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -85.326665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.326665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.326665 (E_RNA) where: Base-Base interactions energy: -34.022 where: short stacking energy: -30.047 Base-Backbone interact. energy: 0.907 local terms energy: -52.212095 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -88.547207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.547207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.547207 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -27.184 Base-Backbone interact. energy: -1.150 local terms energy: -56.219304 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: 0.123 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -263.932712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.932712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.932712 (E_RNA) where: Base-Base interactions energy: -172.848 where: short stacking energy: -81.899 Base-Backbone interact. energy: -1.227 local terms energy: -89.857859 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -25.238 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -228.226223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.226223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.226223 (E_RNA) where: Base-Base interactions energy: -143.049 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.107 local terms energy: -85.070156 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -19.178 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -242.930764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.930764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.930764 (E_RNA) where: Base-Base interactions energy: -160.398 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.368 local terms energy: -82.164002 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -17.542 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -232.537093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.537093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.537093 (E_RNA) where: Base-Base interactions energy: -160.992 where: short stacking energy: -57.093 Base-Backbone interact. energy: -0.033 local terms energy: -71.511723 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -115.729436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.729436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.729436 (E_RNA) where: Base-Base interactions energy: -45.144 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.046 local terms energy: -70.538964 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -164.816116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.816116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.816116 (E_RNA) where: Base-Base interactions energy: -105.301 where: short stacking energy: -60.330 Base-Backbone interact. energy: -0.132 local terms energy: -59.383471 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -109.590244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.590244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.590244 (E_RNA) where: Base-Base interactions energy: -63.713 where: short stacking energy: -34.016 Base-Backbone interact. energy: 0.613 local terms energy: -46.490049 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -0.079 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: 165 Temperature: 1.250000 Total energy: -101.818223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.818223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.818223 (E_RNA) where: Base-Base interactions energy: -37.041 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.074 local terms energy: -64.703659 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -9.954 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: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -83.309046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.309046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.309046 (E_RNA) where: Base-Base interactions energy: -24.413 where: short stacking energy: -22.892 Base-Backbone interact. energy: -0.154 local terms energy: -58.741426 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -81.590975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.590975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.590975 (E_RNA) where: Base-Base interactions energy: -20.063 where: short stacking energy: -16.326 Base-Backbone interact. energy: -0.263 local terms energy: -61.265173 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -258.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.682470 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.012 local terms energy: -94.404785 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -249.595969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.595969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.595969 (E_RNA) where: Base-Base interactions energy: -165.827 where: short stacking energy: -66.001 Base-Backbone interact. energy: -0.703 local terms energy: -83.066252 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -235.407817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.407817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.407817 (E_RNA) where: Base-Base interactions energy: -147.522 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.458 local terms energy: -87.427202 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -217.737125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.737125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.737125 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -47.820 Base-Backbone interact. energy: -1.175 local terms energy: -76.056833 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -11.154 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -176.247289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.247289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.247289 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -48.671 Base-Backbone interact. energy: -0.649 local terms energy: -66.133227 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -103.625669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.625669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.625669 (E_RNA) where: Base-Base interactions energy: -42.732 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.329 local terms energy: -60.564694 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -113.499556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.499556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.499556 (E_RNA) where: Base-Base interactions energy: -53.859 where: short stacking energy: -25.679 Base-Backbone interact. energy: 0.760 local terms energy: -60.400485 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: 0.534 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: 166 Temperature: 1.250000 Total energy: -86.365222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.365222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.365222 (E_RNA) where: Base-Base interactions energy: -33.564 where: short stacking energy: -26.628 Base-Backbone interact. energy: -0.371 local terms energy: -52.429814 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -93.638127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.638127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.638127 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.056 local terms energy: -45.783719 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -78.111740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.111740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.111740 (E_RNA) where: Base-Base interactions energy: -24.530 where: short stacking energy: -22.187 Base-Backbone interact. energy: 2.040 local terms energy: -55.621679 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: 1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -271.622669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.622669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.622669 (E_RNA) where: Base-Base interactions energy: -176.024 where: short stacking energy: -87.848 Base-Backbone interact. energy: -0.588 local terms energy: -95.010997 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -261.310339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.310339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.310339 (E_RNA) where: Base-Base interactions energy: -170.458 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.184 local terms energy: -90.668740 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -238.575799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.575799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.575799 (E_RNA) where: Base-Base interactions energy: -155.664 where: short stacking energy: -71.770 Base-Backbone interact. energy: -1.355 local terms energy: -81.556305 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -22.656 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: 167 Temperature: 1.050000 Total energy: -218.186106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.186106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.186106 (E_RNA) where: Base-Base interactions energy: -132.188 where: short stacking energy: -66.001 Base-Backbone interact. energy: -0.163 local terms energy: -85.835865 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -21.810 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: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -171.310586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.310586 (E_RNA) where: Base-Base interactions energy: -98.139 where: short stacking energy: -53.615 Base-Backbone interact. energy: -0.023 local terms energy: -73.148849 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -113.463258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.463258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.463258 (E_RNA) where: Base-Base interactions energy: -55.514 where: short stacking energy: -35.298 Base-Backbone interact. energy: -0.545 local terms energy: -57.404609 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -96.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831418 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.559 local terms energy: -52.369508 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -0.057 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -96.994949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.994949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.994949 (E_RNA) where: Base-Base interactions energy: -40.906 where: short stacking energy: -25.831 Base-Backbone interact. energy: -0.963 local terms energy: -55.126038 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -94.515049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.515049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.515049 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -32.795 Base-Backbone interact. energy: -0.640 local terms energy: -58.068126 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -79.712837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.712837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.712837 (E_RNA) where: Base-Base interactions energy: -21.280 where: short stacking energy: -21.280 Base-Backbone interact. energy: -0.108 local terms energy: -58.324311 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -253.885752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.885752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.885752 (E_RNA) where: Base-Base interactions energy: -159.989 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.063 local terms energy: -93.834254 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -23.927 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -258.584135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.584135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.584135 (E_RNA) where: Base-Base interactions energy: -167.303 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.338 local terms energy: -90.943016 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -228.621392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.621392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.621392 (E_RNA) where: Base-Base interactions energy: -142.576 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.405 local terms energy: -85.640837 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -223.600731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.600731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.600731 (E_RNA) where: Base-Base interactions energy: -160.444 where: short stacking energy: -65.150 Base-Backbone interact. energy: -0.290 local terms energy: -62.866506 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -184.977906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.977906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.977906 (E_RNA) where: Base-Base interactions energy: -112.044 where: short stacking energy: -43.637 Base-Backbone interact. energy: -1.308 local terms energy: -71.626670 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -119.808959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.808959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.808959 (E_RNA) where: Base-Base interactions energy: -63.623 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.355 local terms energy: -55.831494 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -104.298203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.298203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.298203 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.136 local terms energy: -58.538404 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -102.426432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.426432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.426432 (E_RNA) where: Base-Base interactions energy: -42.735 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.013 local terms energy: -59.677873 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -7.092 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -81.555087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.555087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.555087 (E_RNA) where: Base-Base interactions energy: -38.791 where: short stacking energy: -18.669 Base-Backbone interact. energy: -0.124 local terms energy: -42.639668 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -82.096738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.096738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.096738 (E_RNA) where: Base-Base interactions energy: -30.192 where: short stacking energy: -30.192 Base-Backbone interact. energy: -0.158 local terms energy: -51.746495 where: bonds (distance) C4'-P energy: -7.434 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -5.178 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -260.749215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.749215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.749215 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.297 local terms energy: -86.658731 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -253.316438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.316438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.316438 (E_RNA) where: Base-Base interactions energy: -160.678 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.422 local terms energy: -92.216286 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -222.575841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.575841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.575841 (E_RNA) where: Base-Base interactions energy: -146.709 where: short stacking energy: -63.665 Base-Backbone interact. energy: 0.201 local terms energy: -76.067743 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -221.200597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.200597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.200597 (E_RNA) where: Base-Base interactions energy: -149.057 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.349 local terms energy: -71.795138 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -13.624 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -188.828796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.828796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.828796 (E_RNA) where: Base-Base interactions energy: -106.768 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.845 local terms energy: -81.215808 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -110.706762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.706762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.706762 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -44.743 Base-Backbone interact. energy: -0.200 local terms energy: -65.764306 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -9.910 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: 169 Temperature: 1.200000 Total energy: -92.273314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.273314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.273314 (E_RNA) where: Base-Base interactions energy: -30.194 where: short stacking energy: -29.894 Base-Backbone interact. energy: -0.258 local terms energy: -61.821375 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -5.507 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -107.528521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.528521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.528521 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.049 local terms energy: -66.270965 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -88.197939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.197939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.197939 (E_RNA) where: Base-Base interactions energy: -38.273 where: short stacking energy: -27.312 Base-Backbone interact. energy: 0.077 local terms energy: -50.001691 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -79.439167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.439167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.439167 (E_RNA) where: Base-Base interactions energy: -17.378 where: short stacking energy: -13.655 Base-Backbone interact. energy: -0.190 local terms energy: -61.871651 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: 1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -265.594747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.594747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.594747 (E_RNA) where: Base-Base interactions energy: -173.450 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.016 local terms energy: -92.129357 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -25.053 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -259.334381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.334381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.334381 (E_RNA) where: Base-Base interactions energy: -166.014 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.008 local terms energy: -93.312883 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -229.283684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.283684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.283684 (E_RNA) where: Base-Base interactions energy: -153.273 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.207 local terms energy: -75.804047 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -16.785 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -208.546620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.546620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546620 (E_RNA) where: Base-Base interactions energy: -134.759 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.201 local terms energy: -73.586871 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -13.175 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -166.953451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.953451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.953451 (E_RNA) where: Base-Base interactions energy: -97.935 where: short stacking energy: -45.781 Base-Backbone interact. energy: -0.046 local terms energy: -68.973170 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -107.033439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.033439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.033439 (E_RNA) where: Base-Base interactions energy: -32.258 where: short stacking energy: -25.364 Base-Backbone interact. energy: -0.102 local terms energy: -74.674115 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -7.137 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -98.944694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.944694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.944694 (E_RNA) where: Base-Base interactions energy: -38.497 where: short stacking energy: -31.652 Base-Backbone interact. energy: 0.255 local terms energy: -60.702716 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -101.295982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.295982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.295982 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -23.887 Base-Backbone interact. energy: 0.077 local terms energy: -56.108289 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -88.298491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.298491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.298491 (E_RNA) where: Base-Base interactions energy: -36.483 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.521 local terms energy: -51.294970 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -3.874 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -85.042325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.042325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.042325 (E_RNA) where: Base-Base interactions energy: -28.471 where: short stacking energy: -28.189 Base-Backbone interact. energy: -0.209 local terms energy: -56.361723 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -268.573553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.573553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.573553 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -88.497 Base-Backbone interact. energy: -1.198 local terms energy: -95.814651 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -260.679367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.679367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.679367 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.662 local terms energy: -90.020197 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -231.385752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.385752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.385752 (E_RNA) where: Base-Base interactions energy: -146.618 where: short stacking energy: -60.462 Base-Backbone interact. energy: -0.397 local terms energy: -84.370882 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -220.048749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.048749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.048749 (E_RNA) where: Base-Base interactions energy: -141.608 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.658 local terms energy: -77.782992 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -185.872532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.872532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.872532 (E_RNA) where: Base-Base interactions energy: -112.222 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.133 local terms energy: -73.518172 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -14.762 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -96.344181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.344181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.344181 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.834 local terms energy: -52.105135 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -2.098 tors. eta vs tors. theta energy: 3.283 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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -100.611146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.611146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.611146 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -26.813 Base-Backbone interact. energy: 0.121 local terms energy: -50.274633 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -8.664 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -106.076091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.076091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.076091 (E_RNA) where: Base-Base interactions energy: -46.248 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.201 local terms energy: -59.627444 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -94.280700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.280700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.280700 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.189 local terms energy: -53.373951 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -5.262 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: 171 Temperature: 1.350000 Total energy: -86.505526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.505526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.505526 (E_RNA) where: Base-Base interactions energy: -25.344 where: short stacking energy: -19.735 Base-Backbone interact. energy: -0.379 local terms energy: -60.782844 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: 2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -270.376205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.376205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.376205 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -84.942 Base-Backbone interact. energy: -0.209 local terms energy: -94.722745 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -258.704267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.704267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.704267 (E_RNA) where: Base-Base interactions energy: -161.000 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.005 local terms energy: -97.699380 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -236.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.936267 (E_RNA) where: Base-Base interactions energy: -153.040 where: short stacking energy: -66.913 Base-Backbone interact. energy: -0.363 local terms energy: -83.533440 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -209.817303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.817303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.817303 (E_RNA) where: Base-Base interactions energy: -131.656 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.349 local terms energy: -77.811712 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -166.666861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.666861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.666861 (E_RNA) where: Base-Base interactions energy: -101.361 where: short stacking energy: -63.073 Base-Backbone interact. energy: -0.115 local terms energy: -65.191330 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -16.420 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -117.265905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.265905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.265905 (E_RNA) where: Base-Base interactions energy: -60.166 where: short stacking energy: -43.721 Base-Backbone interact. energy: 0.450 local terms energy: -57.549683 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -108.364797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.364797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.364797 (E_RNA) where: Base-Base interactions energy: -55.671 where: short stacking energy: -18.228 Base-Backbone interact. energy: -0.027 local terms energy: -52.667646 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -102.763397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.763397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.763397 (E_RNA) where: Base-Base interactions energy: -43.416 where: short stacking energy: -41.790 Base-Backbone interact. energy: -0.250 local terms energy: -59.097804 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -4.529 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: 172 Temperature: 1.300000 Total energy: -86.097131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.097131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.097131 (E_RNA) where: Base-Base interactions energy: -22.603 where: short stacking energy: -22.603 Base-Backbone interact. energy: -0.209 local terms energy: -63.284898 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -84.806900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.806900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.806900 (E_RNA) where: Base-Base interactions energy: -25.613 where: short stacking energy: -25.486 Base-Backbone interact. energy: -0.216 local terms energy: -58.978345 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -257.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284352 (E_RNA) where: Base-Base interactions energy: -168.653 where: short stacking energy: -73.741 Base-Backbone interact. energy: 0.438 local terms energy: -89.069451 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -21.015 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -254.092668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.092668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.092668 (E_RNA) where: Base-Base interactions energy: -166.099 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.408 local terms energy: -87.586342 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -234.182365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.182365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.182365 (E_RNA) where: Base-Base interactions energy: -155.924 where: short stacking energy: -60.194 Base-Backbone interact. energy: -1.063 local terms energy: -77.195470 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -209.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.439369 (E_RNA) where: Base-Base interactions energy: -131.618 where: short stacking energy: -68.212 Base-Backbone interact. energy: -0.634 local terms energy: -77.187383 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -176.555780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.555780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.555780 (E_RNA) where: Base-Base interactions energy: -90.922 where: short stacking energy: -37.907 Base-Backbone interact. energy: -2.370 local terms energy: -83.263513 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -107.592494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.592494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.592494 (E_RNA) where: Base-Base interactions energy: -40.942 where: short stacking energy: -32.355 Base-Backbone interact. energy: 0.210 local terms energy: -66.860182 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -117.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438896 (E_RNA) where: Base-Base interactions energy: -55.752 where: short stacking energy: -36.046 Base-Backbone interact. energy: -0.133 local terms energy: -61.554262 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -96.010974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.010974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.010974 (E_RNA) where: Base-Base interactions energy: -39.974 where: short stacking energy: -21.444 Base-Backbone interact. energy: -0.129 local terms energy: -55.907621 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -100.999045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.999045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.999045 (E_RNA) where: Base-Base interactions energy: -47.347 where: short stacking energy: -28.449 Base-Backbone interact. energy: 0.914 local terms energy: -54.566806 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -1.836 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -85.908033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.908033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.908033 (E_RNA) where: Base-Base interactions energy: -29.429 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.330 local terms energy: -56.149295 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -258.802066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.802066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.802066 (E_RNA) where: Base-Base interactions energy: -167.746 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.231 local terms energy: -90.824318 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -255.085594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.085594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.085594 (E_RNA) where: Base-Base interactions energy: -166.213 where: short stacking energy: -78.409 Base-Backbone interact. energy: -0.169 local terms energy: -88.703577 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -26.307 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -236.274399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.274399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.274399 (E_RNA) where: Base-Base interactions energy: -147.880 where: short stacking energy: -52.194 Base-Backbone interact. energy: -0.502 local terms energy: -87.892489 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -211.105582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.105582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.105582 (E_RNA) where: Base-Base interactions energy: -134.695 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.369 local terms energy: -76.041471 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -182.416524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.416524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.416524 (E_RNA) where: Base-Base interactions energy: -106.486 where: short stacking energy: -54.643 Base-Backbone interact. energy: -0.424 local terms energy: -75.506397 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -103.650047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.650047 (E_RNA) where: Base-Base interactions energy: -34.377 where: short stacking energy: -31.938 Base-Backbone interact. energy: -0.249 local terms energy: -69.024774 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -90.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.420092 (E_RNA) where: Base-Base interactions energy: -28.254 where: short stacking energy: -25.616 Base-Backbone interact. energy: -0.226 local terms energy: -61.940098 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -110.780017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.780017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.780017 (E_RNA) where: Base-Base interactions energy: -54.533 where: short stacking energy: -32.081 Base-Backbone interact. energy: 0.370 local terms energy: -56.616606 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -92.377573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.377573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.377573 (E_RNA) where: Base-Base interactions energy: -37.378 where: short stacking energy: -29.847 Base-Backbone interact. energy: -0.330 local terms energy: -54.669466 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -1.714 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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -84.933068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.933068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.933068 (E_RNA) where: Base-Base interactions energy: -31.391 where: short stacking energy: -21.108 Base-Backbone interact. energy: -0.289 local terms energy: -53.253226 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -268.398647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.398647 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.019 local terms energy: -99.214236 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -27.393 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -258.140983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.140983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.140983 (E_RNA) where: Base-Base interactions energy: -172.247 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.538 local terms energy: -85.356048 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -229.601395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.601395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.601395 (E_RNA) where: Base-Base interactions energy: -147.187 where: short stacking energy: -64.697 Base-Backbone interact. energy: 0.080 local terms energy: -82.494048 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -204.796311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.796311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.796311 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -48.670 Base-Backbone interact. energy: -0.704 local terms energy: -72.999572 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -18.022 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -179.326397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.326397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.326397 (E_RNA) where: Base-Base interactions energy: -104.400 where: short stacking energy: -55.334 Base-Backbone interact. energy: -0.424 local terms energy: -74.502649 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -13.630 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: 175 Temperature: 1.150000 Total energy: -114.406426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.406426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.406426 (E_RNA) where: Base-Base interactions energy: -62.356 where: short stacking energy: -31.432 Base-Backbone interact. energy: 0.488 local terms energy: -52.538563 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -95.752752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.752752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.752752 (E_RNA) where: Base-Base interactions energy: -41.214 where: short stacking energy: -32.786 Base-Backbone interact. energy: 0.139 local terms energy: -54.678466 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: 0.294 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -97.798715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798715 (E_RNA) where: Base-Base interactions energy: -40.575 where: short stacking energy: -36.812 Base-Backbone interact. energy: 1.337 local terms energy: -58.559944 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -0.407 tors. eta vs tors. theta energy: -7.580 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -106.285166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.285166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.285166 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.118 local terms energy: -56.719177 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -4.566 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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -92.625058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.625058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.625058 (E_RNA) where: Base-Base interactions energy: -34.096 where: short stacking energy: -33.422 Base-Backbone interact. energy: -0.372 local terms energy: -58.156171 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -262.374118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.374118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.374118 (E_RNA) where: Base-Base interactions energy: -172.979 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.731 local terms energy: -88.664809 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -259.938719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.938719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.938719 (E_RNA) where: Base-Base interactions energy: -166.175 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.076 local terms energy: -93.687503 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -234.874345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874345 (E_RNA) where: Base-Base interactions energy: -148.396 where: short stacking energy: -62.961 Base-Backbone interact. energy: -1.251 local terms energy: -85.227331 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -217.786736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.786736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786736 (E_RNA) where: Base-Base interactions energy: -147.714 where: short stacking energy: -59.943 Base-Backbone interact. energy: -1.857 local terms energy: -68.215866 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -186.784247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.784247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.784247 (E_RNA) where: Base-Base interactions energy: -110.156 where: short stacking energy: -54.953 Base-Backbone interact. energy: -0.127 local terms energy: -76.501848 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -112.479780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.479780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.479780 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -42.804 Base-Backbone interact. energy: -0.820 local terms energy: -63.248057 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -8.082 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -108.774257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.774257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.774257 (E_RNA) where: Base-Base interactions energy: -37.002 where: short stacking energy: -33.501 Base-Backbone interact. energy: -0.104 local terms energy: -71.668236 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -100.397425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.397425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.397425 (E_RNA) where: Base-Base interactions energy: -38.074 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.431 local terms energy: -61.892222 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -3.887 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -85.359636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.359636 (E_RNA) where: Base-Base interactions energy: -34.320 where: short stacking energy: -23.446 Base-Backbone interact. energy: 1.798 local terms energy: -52.838446 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: 2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -87.407974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.407974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.407974 (E_RNA) where: Base-Base interactions energy: -26.821 where: short stacking energy: -21.695 Base-Backbone interact. energy: -0.269 local terms energy: -60.318363 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -267.621860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.621860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.621860 (E_RNA) where: Base-Base interactions energy: -169.584 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.009 local terms energy: -98.029575 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -233.165041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.165041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.165041 (E_RNA) where: Base-Base interactions energy: -146.191 where: short stacking energy: -64.079 Base-Backbone interact. energy: -0.333 local terms energy: -86.640949 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -244.350270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.350270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.350270 (E_RNA) where: Base-Base interactions energy: -164.107 where: short stacking energy: -69.249 Base-Backbone interact. energy: -0.101 local terms energy: -80.142460 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -201.939497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.939497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.939497 (E_RNA) where: Base-Base interactions energy: -123.679 where: short stacking energy: -60.229 Base-Backbone interact. energy: 1.752 local terms energy: -80.011831 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -18.054 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -158.685969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.685969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.685969 (E_RNA) where: Base-Base interactions energy: -91.508 where: short stacking energy: -42.987 Base-Backbone interact. energy: -0.529 local terms energy: -66.648623 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -103.869163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.869163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869163 (E_RNA) where: Base-Base interactions energy: -47.904 where: short stacking energy: -19.459 Base-Backbone interact. energy: 0.720 local terms energy: -56.685893 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -94.971163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.971163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.971163 (E_RNA) where: Base-Base interactions energy: -33.940 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.286 local terms energy: -60.745723 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -88.099957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.099957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.099957 (E_RNA) where: Base-Base interactions energy: -35.308 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.245 local terms energy: -52.547460 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -11.971 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -92.767140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.767140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.767140 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -29.942 Base-Backbone interact. energy: -0.077 local terms energy: -57.960062 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -77.363324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.363324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.363324 (E_RNA) where: Base-Base interactions energy: -25.070 where: short stacking energy: -24.828 Base-Backbone interact. energy: 0.361 local terms energy: -52.655037 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: 4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -274.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.673814 (E_RNA) where: Base-Base interactions energy: -172.891 where: short stacking energy: -87.597 Base-Backbone interact. energy: 0.413 local terms energy: -102.195507 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -236.718634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.718634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.718634 (E_RNA) where: Base-Base interactions energy: -152.655 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.079 local terms energy: -83.984748 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -221.743013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.743013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.743013 (E_RNA) where: Base-Base interactions energy: -144.293 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.002 local terms energy: -77.447893 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -22.047 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: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -186.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.107768 (E_RNA) where: Base-Base interactions energy: -113.293 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.589 local terms energy: -72.226311 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -158.907839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.907839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.907839 (E_RNA) where: Base-Base interactions energy: -83.140 where: short stacking energy: -47.059 Base-Backbone interact. energy: 0.393 local terms energy: -76.160909 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -12.041 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -120.883905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.883905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.883905 (E_RNA) where: Base-Base interactions energy: -51.490 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.109 local terms energy: -69.284868 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -90.845796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.845796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.845796 (E_RNA) where: Base-Base interactions energy: -28.956 where: short stacking energy: -22.283 Base-Backbone interact. energy: -0.308 local terms energy: -61.582176 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -98.551248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.551248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.551248 (E_RNA) where: Base-Base interactions energy: -35.727 where: short stacking energy: -27.769 Base-Backbone interact. energy: -0.284 local terms energy: -62.540160 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -2.390 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -91.185682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.185682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.185682 (E_RNA) where: Base-Base interactions energy: -39.418 where: short stacking energy: -35.388 Base-Backbone interact. energy: -0.177 local terms energy: -51.590415 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -80.608472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.608472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.608472 (E_RNA) where: Base-Base interactions energy: -18.977 where: short stacking energy: -18.977 Base-Backbone interact. energy: -0.065 local terms energy: -61.566175 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -266.844682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.844682 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -76.987 Base-Backbone interact. energy: -0.153 local terms energy: -94.511239 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -237.419574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419574 (E_RNA) where: Base-Base interactions energy: -157.586 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.146 local terms energy: -79.688215 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -231.578197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.578197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.578197 (E_RNA) where: Base-Base interactions energy: -143.157 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.342 local terms energy: -88.079641 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -190.803153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.803153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.803153 (E_RNA) where: Base-Base interactions energy: -124.136 where: short stacking energy: -56.255 Base-Backbone interact. energy: 2.108 local terms energy: -68.775382 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -166.051665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.051665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.051665 (E_RNA) where: Base-Base interactions energy: -96.706 where: short stacking energy: -43.000 Base-Backbone interact. energy: -0.080 local terms energy: -69.264802 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -9.581 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -94.291506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.291506 (E_RNA) where: Base-Base interactions energy: -30.558 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.346 local terms energy: -63.386964 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -2.411 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -108.257282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.257282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.257282 (E_RNA) where: Base-Base interactions energy: -49.686 where: short stacking energy: -46.069 Base-Backbone interact. energy: -0.059 local terms energy: -58.511482 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -94.097204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097204 (E_RNA) where: Base-Base interactions energy: -36.052 where: short stacking energy: -24.346 Base-Backbone interact. energy: -0.821 local terms energy: -57.224966 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -91.610650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.610650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.610650 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -36.054 Base-Backbone interact. energy: -0.187 local terms energy: -55.369880 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -95.405862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.405862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.405862 (E_RNA) where: Base-Base interactions energy: -28.748 where: short stacking energy: -29.548 Base-Backbone interact. energy: 0.361 local terms energy: -67.019105 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.668 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -260.195243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.195243 (E_RNA) where: Base-Base interactions energy: -170.582 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.417 local terms energy: -89.195692 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -234.489335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.489335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.489335 (E_RNA) where: Base-Base interactions energy: -152.624 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.735 local terms energy: -81.129961 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -21.146 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -263.257208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.257208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.257208 (E_RNA) where: Base-Base interactions energy: -168.546 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.038 local terms energy: -94.672615 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -172.859168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.859168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.859168 (E_RNA) where: Base-Base interactions energy: -99.090 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.196 local terms energy: -73.573256 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -11.313 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -174.836377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.836377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.836377 (E_RNA) where: Base-Base interactions energy: -106.671 where: short stacking energy: -57.158 Base-Backbone interact. energy: -0.065 local terms energy: -68.100308 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -109.175598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175598 (E_RNA) where: Base-Base interactions energy: -59.025 where: short stacking energy: -29.777 Base-Backbone interact. energy: 2.759 local terms energy: -52.909589 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -117.472864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.472864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.472864 (E_RNA) where: Base-Base interactions energy: -45.587 where: short stacking energy: -45.587 Base-Backbone interact. energy: -0.132 local terms energy: -71.754336 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -10.794 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -95.077396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.077396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.077396 (E_RNA) where: Base-Base interactions energy: -45.262 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.187 local terms energy: -49.628244 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -90.159309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.159309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.159309 (E_RNA) where: Base-Base interactions energy: -36.239 where: short stacking energy: -18.438 Base-Backbone interact. energy: 1.558 local terms energy: -55.477320 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -7.606 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -90.378306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.378306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.378306 (E_RNA) where: Base-Base interactions energy: -36.953 where: short stacking energy: -26.445 Base-Backbone interact. energy: -1.033 local terms energy: -52.392622 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -254.387267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.387267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.387267 (E_RNA) where: Base-Base interactions energy: -172.147 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.881 local terms energy: -81.359630 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -263.053323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.053323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.053323 (E_RNA) where: Base-Base interactions energy: -170.587 where: short stacking energy: -82.323 Base-Backbone interact. energy: 0.212 local terms energy: -92.678383 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -23.509 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -228.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.928086 (E_RNA) where: Base-Base interactions energy: -145.804 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.170 local terms energy: -82.953749 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -179.343831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.343831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.343831 (E_RNA) where: Base-Base interactions energy: -104.332 where: short stacking energy: -51.183 Base-Backbone interact. energy: -0.152 local terms energy: -74.859497 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -195.149064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149064 (E_RNA) where: Base-Base interactions energy: -127.711 where: short stacking energy: -48.955 Base-Backbone interact. energy: -0.193 local terms energy: -67.245261 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -15.521 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: 181 Temperature: 1.150000 Total energy: -119.560507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.560507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.560507 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -48.983 Base-Backbone interact. energy: -0.110 local terms energy: -58.239966 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -7.391 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -101.708198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.708198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.708198 (E_RNA) where: Base-Base interactions energy: -51.073 where: short stacking energy: -42.749 Base-Backbone interact. energy: -0.103 local terms energy: -50.532570 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -1.800 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -94.538076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.538076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.538076 (E_RNA) where: Base-Base interactions energy: -30.643 where: short stacking energy: -30.643 Base-Backbone interact. energy: -0.168 local terms energy: -63.726912 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -8.534 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -86.987928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.987928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.987928 (E_RNA) where: Base-Base interactions energy: -29.564 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.187 local terms energy: -57.236492 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -87.731745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.731745 (E_RNA) where: Base-Base interactions energy: -27.098 where: short stacking energy: -26.763 Base-Backbone interact. energy: -0.311 local terms energy: -60.322736 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -2.378 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -268.128955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.128955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.128955 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -88.767 Base-Backbone interact. energy: -0.006 local terms energy: -99.021171 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -264.930157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.930157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.930157 (E_RNA) where: Base-Base interactions energy: -173.766 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.307 local terms energy: -90.858027 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -12.540 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -232.020101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.020101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.020101 (E_RNA) where: Base-Base interactions energy: -146.872 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.242 local terms energy: -84.906345 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -179.573512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.573512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.573512 (E_RNA) where: Base-Base interactions energy: -105.699 where: short stacking energy: -51.536 Base-Backbone interact. energy: -0.216 local terms energy: -73.659076 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -11.508 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -194.115967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.115967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.115967 (E_RNA) where: Base-Base interactions energy: -118.932 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.234 local terms energy: -74.950369 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -114.304620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.304620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.304620 (E_RNA) where: Base-Base interactions energy: -58.741 where: short stacking energy: -28.207 Base-Backbone interact. energy: -0.216 local terms energy: -55.347007 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -107.690652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.690652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.690652 (E_RNA) where: Base-Base interactions energy: -44.672 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.193 local terms energy: -62.825600 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -91.290650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.290650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.290650 (E_RNA) where: Base-Base interactions energy: -26.678 where: short stacking energy: -22.690 Base-Backbone interact. energy: 0.183 local terms energy: -64.795858 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -2.390 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: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -94.912692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.912692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.912692 (E_RNA) where: Base-Base interactions energy: -27.430 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.027 local terms energy: -67.456534 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -84.844697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.844697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.844697 (E_RNA) where: Base-Base interactions energy: -34.272 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.285 local terms energy: -50.286883 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -265.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.434206 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -87.779 Base-Backbone interact. energy: -0.003 local terms energy: -94.460329 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -23.785 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -266.831397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.831397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.831397 (E_RNA) where: Base-Base interactions energy: -172.852 where: short stacking energy: -84.638 Base-Backbone interact. energy: -0.084 local terms energy: -93.896261 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -25.940 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -235.544629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.544629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.544629 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.687 local terms energy: -88.804234 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -184.617914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.617914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.617914 (E_RNA) where: Base-Base interactions energy: -103.104 where: short stacking energy: -45.201 Base-Backbone interact. energy: 1.078 local terms energy: -82.591581 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -175.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.298031 (E_RNA) where: Base-Base interactions energy: -97.852 where: short stacking energy: -53.460 Base-Backbone interact. energy: -0.072 local terms energy: -77.373447 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -121.847669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.847669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.847669 (E_RNA) where: Base-Base interactions energy: -66.077 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.141 local terms energy: -55.629935 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -96.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.262235 (E_RNA) where: Base-Base interactions energy: -29.276 where: short stacking energy: -24.514 Base-Backbone interact. energy: -0.268 local terms energy: -66.718408 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -93.777075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.777075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.777075 (E_RNA) where: Base-Base interactions energy: -44.983 where: short stacking energy: -11.543 Base-Backbone interact. energy: 1.422 local terms energy: -50.216102 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -83.551668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.551668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.551668 (E_RNA) where: Base-Base interactions energy: -27.775 where: short stacking energy: -21.150 Base-Backbone interact. energy: -0.072 local terms energy: -55.704933 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -8.551 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -110.148024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.148024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.148024 (E_RNA) where: Base-Base interactions energy: -62.193 where: short stacking energy: -40.687 Base-Backbone interact. energy: -0.159 local terms energy: -47.795903 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -264.167642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.167642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.167642 (E_RNA) where: Base-Base interactions energy: -164.806 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.002 local terms energy: -99.360411 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -264.284970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.284970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.284970 (E_RNA) where: Base-Base interactions energy: -169.305 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.002 local terms energy: -94.977910 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -26.230 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -236.279534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.279534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.279534 (E_RNA) where: Base-Base interactions energy: -158.142 where: short stacking energy: -66.645 Base-Backbone interact. energy: 1.072 local terms energy: -79.210050 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -17.978 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -199.692053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.692053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.692053 (E_RNA) where: Base-Base interactions energy: -131.637 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.333 local terms energy: -67.722321 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -129.740848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.740848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.740848 (E_RNA) where: Base-Base interactions energy: -61.338 where: short stacking energy: -43.718 Base-Backbone interact. energy: -0.583 local terms energy: -67.820445 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -10.971 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -170.570452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.570452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.570452 (E_RNA) where: Base-Base interactions energy: -99.302 where: short stacking energy: -50.989 Base-Backbone interact. energy: 0.452 local terms energy: -71.720559 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -15.516 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -116.305895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.305895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.305895 (E_RNA) where: Base-Base interactions energy: -52.051 where: short stacking energy: -41.789 Base-Backbone interact. energy: -0.654 local terms energy: -63.601616 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -7.904 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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -100.644087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.644087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.644087 (E_RNA) where: Base-Base interactions energy: -38.022 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.158 local terms energy: -62.463618 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -82.723554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.723554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.723554 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -24.882 Base-Backbone interact. energy: -0.308 local terms energy: -51.852652 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -87.840882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.840882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.840882 (E_RNA) where: Base-Base interactions energy: -23.999 where: short stacking energy: -23.667 Base-Backbone interact. energy: -0.125 local terms energy: -63.717102 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -268.280932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.280932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.280932 (E_RNA) where: Base-Base interactions energy: -172.953 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.637 local terms energy: -94.691347 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -263.000676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.000676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.000676 (E_RNA) where: Base-Base interactions energy: -167.683 where: short stacking energy: -81.741 Base-Backbone interact. energy: -1.039 local terms energy: -94.278690 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -236.066312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.066312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.066312 (E_RNA) where: Base-Base interactions energy: -150.265 where: short stacking energy: -68.100 Base-Backbone interact. energy: -1.068 local terms energy: -84.733563 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -215.196321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.196321 (E_RNA) where: Base-Base interactions energy: -134.013 where: short stacking energy: -58.058 Base-Backbone interact. energy: -0.645 local terms energy: -80.538684 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -105.516294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.516294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.516294 (E_RNA) where: Base-Base interactions energy: -30.309 where: short stacking energy: -29.489 Base-Backbone interact. energy: 0.985 local terms energy: -76.191623 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -8.798 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -108.507954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.507954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.507954 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.130 local terms energy: -62.587824 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -11.631 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -185.613733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.613733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.613733 (E_RNA) where: Base-Base interactions energy: -118.661 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.522 local terms energy: -66.430481 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -8.075 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -91.949782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.949782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.949782 (E_RNA) where: Base-Base interactions energy: -26.650 where: short stacking energy: -18.810 Base-Backbone interact. energy: 0.977 local terms energy: -66.276869 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -6.192 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -100.006930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.006930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.006930 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -35.421 Base-Backbone interact. energy: -0.127 local terms energy: -60.027113 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -85.445043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.445043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.445043 (E_RNA) where: Base-Base interactions energy: -30.164 where: short stacking energy: -28.240 Base-Backbone interact. energy: -0.219 local terms energy: -55.062044 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -265.569161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.569161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.569161 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.009 local terms energy: -87.248555 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -22.593 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -263.886379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.886379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.886379 (E_RNA) where: Base-Base interactions energy: -170.732 where: short stacking energy: -78.336 Base-Backbone interact. energy: 1.294 local terms energy: -94.447543 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -232.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.531042 (E_RNA) where: Base-Base interactions energy: -152.454 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.693 local terms energy: -79.384159 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -14.982 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -216.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.696772 (E_RNA) where: Base-Base interactions energy: -143.134 where: short stacking energy: -55.369 Base-Backbone interact. energy: -0.474 local terms energy: -73.088689 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -17.234 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -127.813785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.813785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.813785 (E_RNA) where: Base-Base interactions energy: -72.157 where: short stacking energy: -36.326 Base-Backbone interact. energy: 1.165 local terms energy: -56.821966 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -6.962 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -109.879281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.879281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.879281 (E_RNA) where: Base-Base interactions energy: -55.475 where: short stacking energy: -23.221 Base-Backbone interact. energy: 0.022 local terms energy: -54.426891 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -160.216209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.216209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.216209 (E_RNA) where: Base-Base interactions energy: -94.129 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.077 local terms energy: -66.011057 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -103.981809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.981809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.981809 (E_RNA) where: Base-Base interactions energy: -46.510 where: short stacking energy: -37.235 Base-Backbone interact. energy: -0.177 local terms energy: -57.294550 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -2.384 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -84.400439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.400439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.400439 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.198 local terms energy: -54.058375 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -3.646 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -84.568959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.568959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.568959 (E_RNA) where: Base-Base interactions energy: -28.110 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.246 local terms energy: -56.213115 where: bonds (distance) C4'-P energy: -5.849 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -266.506000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506000 (E_RNA) where: Base-Base interactions energy: -176.925 where: short stacking energy: -81.154 Base-Backbone interact. energy: 1.846 local terms energy: -91.427058 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -23.865 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -261.453858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.453858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.453858 (E_RNA) where: Base-Base interactions energy: -168.543 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.596 local terms energy: -92.315002 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -237.615022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.615022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.615022 (E_RNA) where: Base-Base interactions energy: -159.893 where: short stacking energy: -72.289 Base-Backbone interact. energy: -0.407 local terms energy: -77.315072 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -212.399428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.399428 (E_RNA) where: Base-Base interactions energy: -135.842 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.233 local terms energy: -76.323665 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -121.382883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.382883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.382883 (E_RNA) where: Base-Base interactions energy: -54.460 where: short stacking energy: -49.295 Base-Backbone interact. energy: -0.084 local terms energy: -66.839235 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -10.605 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -158.826174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.826174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.826174 (E_RNA) where: Base-Base interactions energy: -92.019 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.149 local terms energy: -66.658416 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -108.726772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.726772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.726772 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -24.518 Base-Backbone interact. energy: 1.208 local terms energy: -46.275149 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: 4.678 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: 187 Temperature: 1.250000 Total energy: -108.127775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.127775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.127775 (E_RNA) where: Base-Base interactions energy: -53.225 where: short stacking energy: -36.987 Base-Backbone interact. energy: 0.002 local terms energy: -54.904653 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -84.516058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.516058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.516058 (E_RNA) where: Base-Base interactions energy: -31.347 where: short stacking energy: -26.157 Base-Backbone interact. energy: -0.120 local terms energy: -53.049325 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -91.191551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.191551 (E_RNA) where: Base-Base interactions energy: -30.753 where: short stacking energy: -28.658 Base-Backbone interact. energy: -0.073 local terms energy: -60.364707 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -11.864 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -259.201052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.201052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.201052 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.024 local terms energy: -92.174575 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -258.044770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.044770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.044770 (E_RNA) where: Base-Base interactions energy: -170.358 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.363 local terms energy: -87.323539 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -225.274295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.274295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.274295 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -60.052 Base-Backbone interact. energy: -0.124 local terms energy: -83.448577 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -15.992 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -224.899381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.899381 (E_RNA) where: Base-Base interactions energy: -146.622 where: short stacking energy: -67.059 Base-Backbone interact. energy: 0.928 local terms energy: -79.204804 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -181.799105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.799105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.799105 (E_RNA) where: Base-Base interactions energy: -97.338 where: short stacking energy: -55.766 Base-Backbone interact. energy: 1.377 local terms energy: -85.837922 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -109.026247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.026247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.026247 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.167 local terms energy: -66.033271 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -8.789 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -97.411994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.411994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.411994 (E_RNA) where: Base-Base interactions energy: -39.761 where: short stacking energy: -18.206 Base-Backbone interact. energy: -0.132 local terms energy: -57.518946 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -9.780 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -97.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.625507 (E_RNA) where: Base-Base interactions energy: -29.208 where: short stacking energy: -29.208 Base-Backbone interact. energy: -0.269 local terms energy: -68.148405 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -82.598475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.598475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.598475 (E_RNA) where: Base-Base interactions energy: -25.398 where: short stacking energy: -24.401 Base-Backbone interact. energy: -0.891 local terms energy: -56.310128 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -0.538 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: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -84.158588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.158588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.158588 (E_RNA) where: Base-Base interactions energy: -21.527 where: short stacking energy: -21.527 Base-Backbone interact. energy: -0.236 local terms energy: -62.395085 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -266.018585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.018585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.018585 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -76.005 Base-Backbone interact. energy: -1.808 local terms energy: -97.236218 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -251.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.923135 (E_RNA) where: Base-Base interactions energy: -167.535 where: short stacking energy: -75.124 Base-Backbone interact. energy: 0.452 local terms energy: -84.839746 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -261.057707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.057707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.057707 (E_RNA) where: Base-Base interactions energy: -169.904 where: short stacking energy: -74.447 Base-Backbone interact. energy: -0.039 local terms energy: -91.114757 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -224.098871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.098871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.098871 (E_RNA) where: Base-Base interactions energy: -145.820 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.355 local terms energy: -77.923745 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -16.610 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -173.721309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.721309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.721309 (E_RNA) where: Base-Base interactions energy: -104.845 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.111 local terms energy: -68.765113 where: bonds (distance) C4'-P energy: -10.337 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -14.472 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -110.494352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.494352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.494352 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -46.710 Base-Backbone interact. energy: -0.068 local terms energy: -63.716511 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -4.626 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -98.034048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.034048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.034048 (E_RNA) where: Base-Base interactions energy: -39.208 where: short stacking energy: -28.199 Base-Backbone interact. energy: -0.933 local terms energy: -57.893101 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -98.901069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.901069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.901069 (E_RNA) where: Base-Base interactions energy: -39.032 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.044 local terms energy: -59.824899 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -4.138 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -88.362511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.362511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.362511 (E_RNA) where: Base-Base interactions energy: -28.655 where: short stacking energy: -14.048 Base-Backbone interact. energy: -0.142 local terms energy: -59.566085 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -79.040811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.040811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.040811 (E_RNA) where: Base-Base interactions energy: -24.346 where: short stacking energy: -20.781 Base-Backbone interact. energy: -0.020 local terms energy: -54.674651 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -249.877554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.877554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.877554 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -67.008 Base-Backbone interact. energy: -0.134 local terms energy: -78.826907 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -21.287 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -257.401528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.401528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.401528 (E_RNA) where: Base-Base interactions energy: -168.336 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.148 local terms energy: -88.917339 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -260.891372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.891372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.891372 (E_RNA) where: Base-Base interactions energy: -171.734 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.045 local terms energy: -89.111729 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -214.787384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.787384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.787384 (E_RNA) where: Base-Base interactions energy: -134.462 where: short stacking energy: -53.921 Base-Backbone interact. energy: 0.267 local terms energy: -80.592356 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -16.725 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: 190 Temperature: 1.100000 Total energy: -169.232672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.232672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.232672 (E_RNA) where: Base-Base interactions energy: -93.808 where: short stacking energy: -46.412 Base-Backbone interact. energy: -0.204 local terms energy: -75.221086 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -111.683580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.683580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.683580 (E_RNA) where: Base-Base interactions energy: -40.966 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.113 local terms energy: -70.604154 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -111.660049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660049 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.036 local terms energy: -65.998709 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -90.241136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.241136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.241136 (E_RNA) where: Base-Base interactions energy: -27.082 where: short stacking energy: -21.670 Base-Backbone interact. energy: 0.593 local terms energy: -63.752325 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -94.782720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.782720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.782720 (E_RNA) where: Base-Base interactions energy: -23.695 where: short stacking energy: -22.377 Base-Backbone interact. energy: -0.053 local terms energy: -71.034434 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -81.920429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.920429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.920429 (E_RNA) where: Base-Base interactions energy: -25.408 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.389 local terms energy: -56.123996 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -240.735738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.735738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.735738 (E_RNA) where: Base-Base interactions energy: -152.312 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.248 local terms energy: -88.175802 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -21.912 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -253.554554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.554554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.554554 (E_RNA) where: Base-Base interactions energy: -160.175 where: short stacking energy: -76.688 Base-Backbone interact. energy: -0.011 local terms energy: -93.368715 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -252.441475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.441475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.441475 (E_RNA) where: Base-Base interactions energy: -170.368 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.004 local terms energy: -82.069301 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -164.372215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.372215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.372215 (E_RNA) where: Base-Base interactions energy: -101.815 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.012 local terms energy: -62.545251 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -8.143 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -192.274543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.274543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.274543 (E_RNA) where: Base-Base interactions energy: -129.079 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.280 local terms energy: -62.915078 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -106.657590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.657590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.657590 (E_RNA) where: Base-Base interactions energy: -43.929 where: short stacking energy: -39.854 Base-Backbone interact. energy: -1.202 local terms energy: -61.527062 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -11.257 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -91.816240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.816240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.816240 (E_RNA) where: Base-Base interactions energy: -21.034 where: short stacking energy: -19.883 Base-Backbone interact. energy: 0.039 local terms energy: -70.821301 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -6.215 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -104.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.419814 (E_RNA) where: Base-Base interactions energy: -40.801 where: short stacking energy: -30.005 Base-Backbone interact. energy: 0.257 local terms energy: -63.876041 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -87.156048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.156048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.156048 (E_RNA) where: Base-Base interactions energy: -45.118 where: short stacking energy: -24.648 Base-Backbone interact. energy: 4.069 local terms energy: -46.106307 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -2.200 tors. eta vs tors. theta energy: 2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -85.515323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.515323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.515323 (E_RNA) where: Base-Base interactions energy: -29.667 where: short stacking energy: -28.051 Base-Backbone interact. energy: 1.922 local terms energy: -57.770316 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -4.522 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -260.477676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.477676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.477676 (E_RNA) where: Base-Base interactions energy: -173.672 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.017 local terms energy: -86.787824 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -222.433022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.433022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.433022 (E_RNA) where: Base-Base interactions energy: -141.456 where: short stacking energy: -54.982 Base-Backbone interact. energy: -0.353 local terms energy: -80.623931 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -16.376 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: 192 Temperature: 1.000000 Total energy: -197.658684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.658684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.658684 (E_RNA) where: Base-Base interactions energy: -118.098 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.005 local terms energy: -79.556016 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -231.499534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.499534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.499534 (E_RNA) where: Base-Base interactions energy: -145.119 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.053 local terms energy: -86.327953 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -19.455 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: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -199.221146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.221146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.221146 (E_RNA) where: Base-Base interactions energy: -135.661 where: short stacking energy: -55.014 Base-Backbone interact. energy: 3.066 local terms energy: -66.625924 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -107.328611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.328611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.328611 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.146 local terms energy: -62.870102 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -99.411278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.411278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.411278 (E_RNA) where: Base-Base interactions energy: -36.111 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.259 local terms energy: -63.040981 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -5.010 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -89.445812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.445812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.445812 (E_RNA) where: Base-Base interactions energy: -31.426 where: short stacking energy: -27.044 Base-Backbone interact. energy: -0.225 local terms energy: -57.795233 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -98.030517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.030517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.030517 (E_RNA) where: Base-Base interactions energy: -38.119 where: short stacking energy: -29.555 Base-Backbone interact. energy: -0.178 local terms energy: -59.732909 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -81.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.774954 (E_RNA) where: Base-Base interactions energy: -33.258 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.185 local terms energy: -48.332255 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -10.097 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -256.461748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.461748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461748 (E_RNA) where: Base-Base interactions energy: -168.688 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.318 local terms energy: -87.456366 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -218.320951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.320951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.320951 (E_RNA) where: Base-Base interactions energy: -143.991 where: short stacking energy: -58.541 Base-Backbone interact. energy: -0.252 local terms energy: -74.077630 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -220.550006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.550006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.550006 (E_RNA) where: Base-Base interactions energy: -136.204 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.430 local terms energy: -83.916568 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -220.820679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.820679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.820679 (E_RNA) where: Base-Base interactions energy: -149.663 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.666 local terms energy: -70.492042 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -170.592804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.592804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.592804 (E_RNA) where: Base-Base interactions energy: -106.063 where: short stacking energy: -46.696 Base-Backbone interact. energy: -0.368 local terms energy: -64.161325 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -105.523823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.523823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.523823 (E_RNA) where: Base-Base interactions energy: -41.150 where: short stacking energy: -32.624 Base-Backbone interact. energy: -0.132 local terms energy: -64.241471 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -115.825977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.825977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.825977 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.120 local terms energy: -51.511625 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -4.079 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -83.354441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.354441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.354441 (E_RNA) where: Base-Base interactions energy: -18.381 where: short stacking energy: -18.381 Base-Backbone interact. energy: -0.168 local terms energy: -64.804726 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -97.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.547662 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -21.716 Base-Backbone interact. energy: -0.319 local terms energy: -56.249303 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -82.854028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.854028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.854028 (E_RNA) where: Base-Base interactions energy: -25.283 where: short stacking energy: -25.283 Base-Backbone interact. energy: 0.504 local terms energy: -58.074526 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: 0.096 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -268.473477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.473477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.473477 (E_RNA) where: Base-Base interactions energy: -170.903 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.011 local terms energy: -97.559771 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -213.423764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.423764 (E_RNA) where: Base-Base interactions energy: -129.408 where: short stacking energy: -53.624 Base-Backbone interact. energy: -1.101 local terms energy: -82.915384 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -218.535602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.535602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.535602 (E_RNA) where: Base-Base interactions energy: -136.407 where: short stacking energy: -68.786 Base-Backbone interact. energy: 0.355 local terms energy: -82.483599 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -232.134723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.134723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.134723 (E_RNA) where: Base-Base interactions energy: -151.413 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.080 local terms energy: -80.641338 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -174.203176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.203176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.203176 (E_RNA) where: Base-Base interactions energy: -102.813 where: short stacking energy: -44.818 Base-Backbone interact. energy: 2.248 local terms energy: -73.637644 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -97.197887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.197887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197887 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -17.213 Base-Backbone interact. energy: -0.149 local terms energy: -50.708987 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -96.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.960786 (E_RNA) where: Base-Base interactions energy: -34.898 where: short stacking energy: -30.729 Base-Backbone interact. energy: -0.038 local terms energy: -62.025232 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -96.314115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.314115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.314115 (E_RNA) where: Base-Base interactions energy: -35.217 where: short stacking energy: -23.268 Base-Backbone interact. energy: -0.436 local terms energy: -60.661070 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -81.687109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.687109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.687109 (E_RNA) where: Base-Base interactions energy: -27.874 where: short stacking energy: -21.844 Base-Backbone interact. energy: -0.203 local terms energy: -53.610155 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -88.004213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.004213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.004213 (E_RNA) where: Base-Base interactions energy: -26.264 where: short stacking energy: -24.520 Base-Backbone interact. energy: -0.162 local terms energy: -61.578620 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -267.796648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.796648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.796648 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.177 local terms energy: -98.126103 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -221.714841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.714841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.714841 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.291 local terms energy: -73.819293 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -14.164 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -220.771065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.771065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.771065 (E_RNA) where: Base-Base interactions energy: -145.881 where: short stacking energy: -55.990 Base-Backbone interact. energy: -0.025 local terms energy: -74.864992 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -9.886 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -191.608500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.608500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.608500 (E_RNA) where: Base-Base interactions energy: -126.670 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.007 local terms energy: -64.931082 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -214.865809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.865809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.865809 (E_RNA) where: Base-Base interactions energy: -127.440 where: short stacking energy: -65.186 Base-Backbone interact. energy: 0.055 local terms energy: -87.480768 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -99.359769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.359769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.359769 (E_RNA) where: Base-Base interactions energy: -37.240 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.065 local terms energy: -62.054699 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -127.941432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.941432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.941432 (E_RNA) where: Base-Base interactions energy: -71.321 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.179 local terms energy: -56.441089 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -5.143 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -103.546967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.546967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.546967 (E_RNA) where: Base-Base interactions energy: -39.831 where: short stacking energy: -39.831 Base-Backbone interact. energy: -0.160 local terms energy: -63.556378 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -108.522164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.522164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522164 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -31.902 Base-Backbone interact. energy: -0.549 local terms energy: -58.160937 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -81.241773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.241773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.241773 (E_RNA) where: Base-Base interactions energy: -23.754 where: short stacking energy: -17.797 Base-Backbone interact. energy: -0.971 local terms energy: -56.517162 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: 1.551 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -270.317636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.317636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.317636 (E_RNA) where: Base-Base interactions energy: -177.130 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.273 local terms energy: -92.914721 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -220.136156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.136156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136156 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -55.536 Base-Backbone interact. energy: -0.254 local terms energy: -78.766331 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -14.369 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -205.857019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.857019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.857019 (E_RNA) where: Base-Base interactions energy: -120.382 where: short stacking energy: -54.849 Base-Backbone interact. energy: -0.174 local terms energy: -85.301456 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -195.684318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.684318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.684318 (E_RNA) where: Base-Base interactions energy: -111.837 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.321 local terms energy: -83.525500 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -220.304331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.304331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.304331 (E_RNA) where: Base-Base interactions energy: -136.144 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.004 local terms energy: -84.155887 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -20.931 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -136.715613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.715613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.715613 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.441 local terms energy: -65.666595 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -10.637 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -121.195851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.195851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.195851 (E_RNA) where: Base-Base interactions energy: -57.108 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.040 local terms energy: -64.048288 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -84.826866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.826866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.826866 (E_RNA) where: Base-Base interactions energy: -21.191 where: short stacking energy: -20.797 Base-Backbone interact. energy: -0.190 local terms energy: -63.446342 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -1.984 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -84.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.012043 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -21.203 Base-Backbone interact. energy: -0.555 local terms energy: -43.335357 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -2.529 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -81.711735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.711735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.711735 (E_RNA) where: Base-Base interactions energy: -22.701 where: short stacking energy: -15.869 Base-Backbone interact. energy: -0.565 local terms energy: -58.446413 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: 4.141 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -271.971071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.971071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.971071 (E_RNA) where: Base-Base interactions energy: -173.337 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.089 local terms energy: -98.544929 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -222.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.761565 (E_RNA) where: Base-Base interactions energy: -151.986 where: short stacking energy: -71.615 Base-Backbone interact. energy: 1.039 local terms energy: -71.813884 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.934 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: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -218.690291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.690291 (E_RNA) where: Base-Base interactions energy: -136.007 where: short stacking energy: -58.489 Base-Backbone interact. energy: 0.106 local terms energy: -82.789519 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -243.576209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.576209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.576209 (E_RNA) where: Base-Base interactions energy: -161.757 where: short stacking energy: -71.316 Base-Backbone interact. energy: -0.240 local terms energy: -81.578504 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -181.238180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.238180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.238180 (E_RNA) where: Base-Base interactions energy: -117.354 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.213 local terms energy: -63.670859 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -145.878078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.878078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.878078 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.224 local terms energy: -69.806493 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -99.586242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.586242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.586242 (E_RNA) where: Base-Base interactions energy: -31.963 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.100 local terms energy: -67.522462 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -95.716831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.716831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.716831 (E_RNA) where: Base-Base interactions energy: -35.593 where: short stacking energy: -33.988 Base-Backbone interact. energy: -0.121 local terms energy: -60.002553 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -0.501 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -85.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.734729 (E_RNA) where: Base-Base interactions energy: -27.114 where: short stacking energy: -25.469 Base-Backbone interact. energy: 0.155 local terms energy: -58.775427 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -80.733724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.733724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.733724 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -26.924 Base-Backbone interact. energy: 0.042 local terms energy: -50.840446 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: 4.426 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -272.320657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.320657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.320657 (E_RNA) where: Base-Base interactions energy: -169.287 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.518 local terms energy: -102.514965 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -214.626790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.626790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.626790 (E_RNA) where: Base-Base interactions energy: -135.990 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.300 local terms energy: -78.336874 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -13.240 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: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -254.958336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.958336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.958336 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -73.700 Base-Backbone interact. energy: -1.111 local terms energy: -93.717463 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -23.590 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -213.220481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.220481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.220481 (E_RNA) where: Base-Base interactions energy: -147.772 where: short stacking energy: -46.196 Base-Backbone interact. energy: -0.175 local terms energy: -65.273224 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -194.859647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.859647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.859647 (E_RNA) where: Base-Base interactions energy: -120.776 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.019 local terms energy: -74.063820 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -107.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823950 (E_RNA) where: Base-Base interactions energy: -45.984 where: short stacking energy: -38.771 Base-Backbone interact. energy: 0.116 local terms energy: -61.956016 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -11.794 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -107.711147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.711147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.711147 (E_RNA) where: Base-Base interactions energy: -43.598 where: short stacking energy: -28.036 Base-Backbone interact. energy: 0.380 local terms energy: -64.493510 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -88.888103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.888103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.888103 (E_RNA) where: Base-Base interactions energy: -32.791 where: short stacking energy: -32.791 Base-Backbone interact. energy: -0.082 local terms energy: -56.015211 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -92.468644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.468644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.468644 (E_RNA) where: Base-Base interactions energy: -31.194 where: short stacking energy: -25.522 Base-Backbone interact. energy: 0.724 local terms energy: -61.998266 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -78.474173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.474173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.474173 (E_RNA) where: Base-Base interactions energy: -26.446 where: short stacking energy: -20.692 Base-Backbone interact. energy: -0.421 local terms energy: -51.607563 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -255.441612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.441612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.441612 (E_RNA) where: Base-Base interactions energy: -169.357 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.003 local terms energy: -86.081620 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -259.688113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.688113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.688113 (E_RNA) where: Base-Base interactions energy: -177.091 where: short stacking energy: -72.520 Base-Backbone interact. energy: 0.354 local terms energy: -82.950689 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -217.626369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.626369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.626369 (E_RNA) where: Base-Base interactions energy: -144.566 where: short stacking energy: -59.693 Base-Backbone interact. energy: -0.217 local terms energy: -72.843487 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -14.058 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -198.740768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.740768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740768 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -48.269 Base-Backbone interact. energy: -1.177 local terms energy: -66.883860 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -203.817332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.817332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.817332 (E_RNA) where: Base-Base interactions energy: -134.075 where: short stacking energy: -53.750 Base-Backbone interact. energy: -0.865 local terms energy: -68.876985 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -120.124844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.124844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.124844 (E_RNA) where: Base-Base interactions energy: -58.403 where: short stacking energy: -36.068 Base-Backbone interact. energy: -0.145 local terms energy: -61.577438 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -97.369716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.369716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.369716 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.043 local terms energy: -53.727356 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -90.800565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.800565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.800565 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -12.194 Base-Backbone interact. energy: -0.443 local terms energy: -60.618655 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: 1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -96.884568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.884568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.884568 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -31.786 Base-Backbone interact. energy: 0.188 local terms energy: -61.835995 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -2.911 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -79.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.013255 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.192 local terms energy: -44.480267 where: bonds (distance) C4'-P energy: -7.840 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -257.375759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.375759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.375759 (E_RNA) where: Base-Base interactions energy: -169.030 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.610 local terms energy: -87.735581 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -240.789652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.789652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.789652 (E_RNA) where: Base-Base interactions energy: -156.597 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.160 local terms energy: -84.033032 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -18.912 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -217.162182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.162182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.162182 (E_RNA) where: Base-Base interactions energy: -135.760 where: short stacking energy: -60.570 Base-Backbone interact. energy: -2.884 local terms energy: -78.518661 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -206.699513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.699513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.699513 (E_RNA) where: Base-Base interactions energy: -132.895 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.473 local terms energy: -73.331712 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -165.458916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.458916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.458916 (E_RNA) where: Base-Base interactions energy: -98.625 where: short stacking energy: -57.531 Base-Backbone interact. energy: -0.330 local terms energy: -66.504084 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -178.056084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.056084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.056084 (E_RNA) where: Base-Base interactions energy: -110.053 where: short stacking energy: -53.958 Base-Backbone interact. energy: -0.089 local terms energy: -67.914347 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -93.734772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.734772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.734772 (E_RNA) where: Base-Base interactions energy: -34.858 where: short stacking energy: -26.518 Base-Backbone interact. energy: 0.539 local terms energy: -59.415661 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -101.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748072 (E_RNA) where: Base-Base interactions energy: -30.715 where: short stacking energy: -31.715 Base-Backbone interact. energy: 1.445 local terms energy: -72.478250 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -6.135 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -97.599251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.599251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.599251 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -29.086 Base-Backbone interact. energy: -1.234 local terms energy: -60.591906 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -5.216 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -77.571316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.571316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.571316 (E_RNA) where: Base-Base interactions energy: -15.894 where: short stacking energy: -14.193 Base-Backbone interact. energy: -0.099 local terms energy: -61.578239 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -261.362928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.362928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362928 (E_RNA) where: Base-Base interactions energy: -170.066 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.193 local terms energy: -91.103670 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -239.334122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.334122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.334122 (E_RNA) where: Base-Base interactions energy: -150.216 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.169 local terms energy: -88.949029 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -253.662250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.662250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.662250 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.018 local terms energy: -92.143820 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -173.332010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.332010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.332010 (E_RNA) where: Base-Base interactions energy: -92.071 where: short stacking energy: -50.603 Base-Backbone interact. energy: -0.269 local terms energy: -80.992449 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -203.469195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.469195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.469195 (E_RNA) where: Base-Base interactions energy: -132.966 where: short stacking energy: -50.266 Base-Backbone interact. energy: -1.006 local terms energy: -69.497473 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -10.844 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -186.356548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.356548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.356548 (E_RNA) where: Base-Base interactions energy: -111.934 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.204 local terms energy: -74.219305 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -106.670468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.670468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.670468 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -29.997 Base-Backbone interact. energy: 0.629 local terms energy: -68.881199 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -109.532543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.532543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.532543 (E_RNA) where: Base-Base interactions energy: -48.643 where: short stacking energy: -37.070 Base-Backbone interact. energy: -0.235 local terms energy: -60.654509 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -88.373339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.373339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.373339 (E_RNA) where: Base-Base interactions energy: -31.063 where: short stacking energy: -31.063 Base-Backbone interact. energy: 0.337 local terms energy: -57.647069 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -4.911 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -89.616359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.616359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.616359 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -19.188 Base-Backbone interact. energy: 0.358 local terms energy: -53.289408 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -7.622 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -260.673400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.673400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.673400 (E_RNA) where: Base-Base interactions energy: -169.985 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.069 local terms energy: -90.618668 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -20.445 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -240.468099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.468099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.468099 (E_RNA) where: Base-Base interactions energy: -156.474 where: short stacking energy: -67.909 Base-Backbone interact. energy: -0.155 local terms energy: -83.838543 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -21.849 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: 202 Temperature: 1.000000 Total energy: -248.309311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.309311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.309311 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.003 local terms energy: -88.776627 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -23.578 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -165.531116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.531116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.531116 (E_RNA) where: Base-Base interactions energy: -99.002 where: short stacking energy: -43.002 Base-Backbone interact. energy: -0.296 local terms energy: -66.233639 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -166.318957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.318957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.318957 (E_RNA) where: Base-Base interactions energy: -87.593 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.185 local terms energy: -78.540568 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -197.514514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.514514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.514514 (E_RNA) where: Base-Base interactions energy: -134.643 where: short stacking energy: -58.221 Base-Backbone interact. energy: 0.774 local terms energy: -63.645779 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -13.668 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -126.832817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.832817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.832817 (E_RNA) where: Base-Base interactions energy: -66.005 where: short stacking energy: -28.092 Base-Backbone interact. energy: 1.172 local terms energy: -61.999636 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: 2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -92.374646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.374646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374646 (E_RNA) where: Base-Base interactions energy: -34.124 where: short stacking energy: -26.144 Base-Backbone interact. energy: -1.095 local terms energy: -57.154955 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -121.135194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.135194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.135194 (E_RNA) where: Base-Base interactions energy: -61.073 where: short stacking energy: -18.258 Base-Backbone interact. energy: -0.050 local terms energy: -60.012713 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: 5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -78.093419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.093419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.093419 (E_RNA) where: Base-Base interactions energy: -28.301 where: short stacking energy: -21.164 Base-Backbone interact. energy: -0.004 local terms energy: -49.788904 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -1.820 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -266.830493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.830493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.830493 (E_RNA) where: Base-Base interactions energy: -172.757 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.011 local terms energy: -94.061884 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -242.833430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.833430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.833430 (E_RNA) where: Base-Base interactions energy: -162.036 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.385 local terms energy: -80.411640 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -256.601887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.601887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.601887 (E_RNA) where: Base-Base interactions energy: -168.857 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.328 local terms energy: -87.416718 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -219.964071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.964071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.964071 (E_RNA) where: Base-Base interactions energy: -140.782 where: short stacking energy: -62.492 Base-Backbone interact. energy: 0.904 local terms energy: -80.086006 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -14.617 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: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -167.271782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.271782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.271782 (E_RNA) where: Base-Base interactions energy: -98.555 where: short stacking energy: -50.693 Base-Backbone interact. energy: -0.119 local terms energy: -68.597909 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -121.591263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.591263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.591263 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.184 local terms energy: -48.152306 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -185.836216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.836216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.836216 (E_RNA) where: Base-Base interactions energy: -117.633 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.807 local terms energy: -67.396646 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -115.756136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.756136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.756136 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.197 local terms energy: -46.182548 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: 2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -87.125199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.125199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.125199 (E_RNA) where: Base-Base interactions energy: -33.008 where: short stacking energy: -26.101 Base-Backbone interact. energy: -0.157 local terms energy: -53.959420 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -74.451597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.451597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.451597 (E_RNA) where: Base-Base interactions energy: -11.294 where: short stacking energy: -8.986 Base-Backbone interact. energy: -0.142 local terms energy: -63.014818 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -10.809 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -259.534311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.534311 (E_RNA) where: Base-Base interactions energy: -171.480 where: short stacking energy: -75.226 Base-Backbone interact. energy: -1.181 local terms energy: -86.874050 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -264.374694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.374694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.374694 (E_RNA) where: Base-Base interactions energy: -168.812 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.330 local terms energy: -95.232707 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -254.019052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.019052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.019052 (E_RNA) where: Base-Base interactions energy: -160.462 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.001 local terms energy: -93.555610 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -214.333805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.333805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.333805 (E_RNA) where: Base-Base interactions energy: -136.396 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.895 local terms energy: -77.042804 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -225.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.384873 (E_RNA) where: Base-Base interactions energy: -141.748 where: short stacking energy: -56.808 Base-Backbone interact. energy: -0.131 local terms energy: -83.506002 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -130.096976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.096976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.096976 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -41.082 Base-Backbone interact. energy: -0.941 local terms energy: -53.486789 where: bonds (distance) C4'-P energy: -6.294 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -173.642567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.642567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.642567 (E_RNA) where: Base-Base interactions energy: -115.214 where: short stacking energy: -43.316 Base-Backbone interact. energy: -0.500 local terms energy: -57.928016 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -0.290 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -88.033322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.033322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.033322 (E_RNA) where: Base-Base interactions energy: -25.196 where: short stacking energy: -24.706 Base-Backbone interact. energy: -0.128 local terms energy: -62.708783 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -87.246564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.246564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.246564 (E_RNA) where: Base-Base interactions energy: -27.831 where: short stacking energy: -21.601 Base-Backbone interact. energy: -0.331 local terms energy: -59.084860 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -84.720426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.720426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.720426 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -26.704 Base-Backbone interact. energy: -0.067 local terms energy: -46.148419 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -8.106 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -249.036149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.036149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.036149 (E_RNA) where: Base-Base interactions energy: -166.481 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.203 local terms energy: -82.352017 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -257.908438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.908438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.908438 (E_RNA) where: Base-Base interactions energy: -167.951 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.280 local terms energy: -89.677322 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -23.865 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -253.080467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.080467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.080467 (E_RNA) where: Base-Base interactions energy: -168.179 where: short stacking energy: -76.205 Base-Backbone interact. energy: -0.370 local terms energy: -84.531464 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -220.621727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.621727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.621727 (E_RNA) where: Base-Base interactions energy: -145.215 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.208 local terms energy: -75.198874 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -204.175274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.175274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.175274 (E_RNA) where: Base-Base interactions energy: -131.511 where: short stacking energy: -54.711 Base-Backbone interact. energy: -0.254 local terms energy: -72.410474 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -15.125 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -163.815150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.815150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.815150 (E_RNA) where: Base-Base interactions energy: -104.199 where: short stacking energy: -45.178 Base-Backbone interact. energy: 1.254 local terms energy: -60.870154 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -126.422261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.422261 (E_RNA) where: Base-Base interactions energy: -63.238 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.444 local terms energy: -62.740972 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -90.884455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.884455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.884455 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -34.343 Base-Backbone interact. energy: -0.346 local terms energy: -47.791420 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: 0.720 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -85.238893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.238893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.238893 (E_RNA) where: Base-Base interactions energy: -27.227 where: short stacking energy: -26.999 Base-Backbone interact. energy: 0.062 local terms energy: -58.073892 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -3.354 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -86.380999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.380999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.380999 (E_RNA) where: Base-Base interactions energy: -32.733 where: short stacking energy: -32.089 Base-Backbone interact. energy: 1.472 local terms energy: -55.119516 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -260.727941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.727941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.727941 (E_RNA) where: Base-Base interactions energy: -171.074 where: short stacking energy: -79.931 Base-Backbone interact. energy: -0.337 local terms energy: -89.317055 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -249.572898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.572898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.572898 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.026 local terms energy: -87.160550 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -21.485 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -251.196217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.196217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.196217 (E_RNA) where: Base-Base interactions energy: -161.771 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.073 local terms energy: -89.351478 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -231.029038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029038 (E_RNA) where: Base-Base interactions energy: -156.675 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.537 local terms energy: -73.816703 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -200.016971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.016971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.016971 (E_RNA) where: Base-Base interactions energy: -113.604 where: short stacking energy: -52.582 Base-Backbone interact. energy: -0.046 local terms energy: -86.367267 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -11.934 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -170.169766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.169766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.169766 (E_RNA) where: Base-Base interactions energy: -107.469 where: short stacking energy: -41.812 Base-Backbone interact. energy: -0.138 local terms energy: -62.562228 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -113.598057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.598057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.598057 (E_RNA) where: Base-Base interactions energy: -65.071 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.189 local terms energy: -48.338512 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -95.713808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713808 (E_RNA) where: Base-Base interactions energy: -34.700 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.426 local terms energy: -60.587952 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -96.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.010234 (E_RNA) where: Base-Base interactions energy: -36.056 where: short stacking energy: -32.477 Base-Backbone interact. energy: -0.146 local terms energy: -59.808363 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -98.015308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.015308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.015308 (E_RNA) where: Base-Base interactions energy: -38.144 where: short stacking energy: -38.144 Base-Backbone interact. energy: -0.093 local terms energy: -59.777336 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -9.719 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: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -269.644847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.644847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.644847 (E_RNA) where: Base-Base interactions energy: -174.308 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.004 local terms energy: -95.333446 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -25.896 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -255.296996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.296996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.296996 (E_RNA) where: Base-Base interactions energy: -171.895 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.013 local terms energy: -83.389495 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -26.955 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -241.916681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.916681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.916681 (E_RNA) where: Base-Base interactions energy: -162.266 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.185 local terms energy: -79.466404 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -201.596158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.596158 (E_RNA) where: Base-Base interactions energy: -119.521 where: short stacking energy: -48.289 Base-Backbone interact. energy: -1.144 local terms energy: -80.931222 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -193.630388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.630388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.630388 (E_RNA) where: Base-Base interactions energy: -126.247 where: short stacking energy: -49.986 Base-Backbone interact. energy: -0.042 local terms energy: -67.341362 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -161.132846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.132846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.132846 (E_RNA) where: Base-Base interactions energy: -89.153 where: short stacking energy: -46.620 Base-Backbone interact. energy: -0.723 local terms energy: -71.255980 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -13.459 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -103.131896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.131896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.131896 (E_RNA) where: Base-Base interactions energy: -44.870 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.371 local terms energy: -57.891139 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -2.985 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -92.240468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.240468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.240468 (E_RNA) where: Base-Base interactions energy: -39.082 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.321 local terms energy: -52.838142 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -100.301429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.301429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.301429 (E_RNA) where: Base-Base interactions energy: -56.568 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.328 local terms energy: -43.405707 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: 4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -73.694569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.694569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.694569 (E_RNA) where: Base-Base interactions energy: -24.481 where: short stacking energy: -24.481 Base-Backbone interact. energy: 0.517 local terms energy: -49.730776 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -258.896630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.896630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.896630 (E_RNA) where: Base-Base interactions energy: -174.619 where: short stacking energy: -77.384 Base-Backbone interact. energy: 1.039 local terms energy: -85.316607 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -251.974851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.974851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.974851 (E_RNA) where: Base-Base interactions energy: -168.111 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.165 local terms energy: -83.699240 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -20.924 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -234.191878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.191878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.191878 (E_RNA) where: Base-Base interactions energy: -161.676 where: short stacking energy: -65.566 Base-Backbone interact. energy: -0.057 local terms energy: -72.458849 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -224.446949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.446949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.446949 (E_RNA) where: Base-Base interactions energy: -141.292 where: short stacking energy: -55.352 Base-Backbone interact. energy: -0.796 local terms energy: -82.359143 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -21.113 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: 208 Temperature: 1.100000 Total energy: -179.159411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.159411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.159411 (E_RNA) where: Base-Base interactions energy: -102.747 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.445 local terms energy: -75.966659 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -17.392 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -173.008825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.008825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.008825 (E_RNA) where: Base-Base interactions energy: -102.127 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.256 local terms energy: -70.625639 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -114.846544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.846544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.846544 (E_RNA) where: Base-Base interactions energy: -53.137 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.159 local terms energy: -61.551047 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -94.698529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.698529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.698529 (E_RNA) where: Base-Base interactions energy: -33.395 where: short stacking energy: -33.395 Base-Backbone interact. energy: -1.129 local terms energy: -60.175106 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -95.966991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.966991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966991 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -27.040 Base-Backbone interact. energy: -0.406 local terms energy: -52.732131 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -146.321852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.321852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.321852 (E_RNA) where: Base-Base interactions energy: -89.581 where: short stacking energy: -45.134 Base-Backbone interact. energy: -0.382 local terms energy: -56.358657 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -2.154 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -261.456911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.456911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.456911 (E_RNA) where: Base-Base interactions energy: -175.191 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.266 local terms energy: -85.999969 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -252.776275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.776275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.776275 (E_RNA) where: Base-Base interactions energy: -175.416 where: short stacking energy: -69.044 Base-Backbone interact. energy: -0.625 local terms energy: -76.735347 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -245.661785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661785 (E_RNA) where: Base-Base interactions energy: -162.002 where: short stacking energy: -71.076 Base-Backbone interact. energy: -0.011 local terms energy: -83.648452 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -241.883411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.883411 (E_RNA) where: Base-Base interactions energy: -162.278 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.419 local terms energy: -79.186119 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -181.293893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.293893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.293893 (E_RNA) where: Base-Base interactions energy: -104.883 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.105 local terms energy: -76.305282 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -15.093 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: 209 Temperature: 1.150000 Total energy: -172.412142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.412142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.412142 (E_RNA) where: Base-Base interactions energy: -96.829 where: short stacking energy: -49.580 Base-Backbone interact. energy: -1.529 local terms energy: -74.053503 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -11.544 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -113.333388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.333388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.333388 (E_RNA) where: Base-Base interactions energy: -54.258 where: short stacking energy: -34.471 Base-Backbone interact. energy: -0.245 local terms energy: -58.830738 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: 0.618 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -110.910295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.910295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.910295 (E_RNA) where: Base-Base interactions energy: -60.264 where: short stacking energy: -39.244 Base-Backbone interact. energy: -0.472 local terms energy: -50.174647 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -92.966175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.966175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.966175 (E_RNA) where: Base-Base interactions energy: -27.215 where: short stacking energy: -25.296 Base-Backbone interact. energy: -0.405 local terms energy: -65.346300 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -146.980325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.980325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.980325 (E_RNA) where: Base-Base interactions energy: -89.962 where: short stacking energy: -50.054 Base-Backbone interact. energy: -0.139 local terms energy: -56.879770 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -259.246872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.246872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246872 (E_RNA) where: Base-Base interactions energy: -168.236 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.001 local terms energy: -91.010198 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -236.885472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.885472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.885472 (E_RNA) where: Base-Base interactions energy: -164.602 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.873 local terms energy: -71.410129 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -234.693591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.693591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.693591 (E_RNA) where: Base-Base interactions energy: -149.205 where: short stacking energy: -67.868 Base-Backbone interact. energy: -0.894 local terms energy: -84.595003 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -249.698555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.698555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.698555 (E_RNA) where: Base-Base interactions energy: -166.373 where: short stacking energy: -75.702 Base-Backbone interact. energy: -0.289 local terms energy: -83.036331 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -182.069768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.069768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.069768 (E_RNA) where: Base-Base interactions energy: -109.518 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.102 local terms energy: -72.449838 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -16.717 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -180.699281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.699281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.699281 (E_RNA) where: Base-Base interactions energy: -108.022 where: short stacking energy: -60.801 Base-Backbone interact. energy: -0.024 local terms energy: -72.653374 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -105.338899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.338899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.338899 (E_RNA) where: Base-Base interactions energy: -40.181 where: short stacking energy: -33.100 Base-Backbone interact. energy: -0.295 local terms energy: -64.862692 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -92.092878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.092878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.092878 (E_RNA) where: Base-Base interactions energy: -33.024 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.087 local terms energy: -58.981666 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -87.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.973979 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -23.423 Base-Backbone interact. energy: -0.161 local terms energy: -50.119363 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -89.922606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.922606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.922606 (E_RNA) where: Base-Base interactions energy: -36.812 where: short stacking energy: -22.599 Base-Backbone interact. energy: 0.501 local terms energy: -53.612008 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -4.653 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -260.326267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.326267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.326267 (E_RNA) where: Base-Base interactions energy: -166.727 where: short stacking energy: -87.377 Base-Backbone interact. energy: -0.193 local terms energy: -93.406099 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -243.669607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669607 (E_RNA) where: Base-Base interactions energy: -164.463 where: short stacking energy: -64.576 Base-Backbone interact. energy: 0.774 local terms energy: -79.981212 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -217.581385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.581385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.581385 (E_RNA) where: Base-Base interactions energy: -137.471 where: short stacking energy: -57.860 Base-Backbone interact. energy: -1.377 local terms energy: -78.733239 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -13.359 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -245.266744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.266744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.266744 (E_RNA) where: Base-Base interactions energy: -159.609 where: short stacking energy: -73.146 Base-Backbone interact. energy: -0.476 local terms energy: -85.181435 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -26.597 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -178.072221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.072221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.072221 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -54.630 Base-Backbone interact. energy: -0.305 local terms energy: -79.056687 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -172.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.204371 (E_RNA) where: Base-Base interactions energy: -99.809 where: short stacking energy: -54.906 Base-Backbone interact. energy: -1.542 local terms energy: -70.853434 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -16.630 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: 211 Temperature: 1.200000 Total energy: -105.886978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.886978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.886978 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.199 local terms energy: -68.413788 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -95.371547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.371547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.371547 (E_RNA) where: Base-Base interactions energy: -33.543 where: short stacking energy: -33.543 Base-Backbone interact. energy: -0.125 local terms energy: -61.703543 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -81.845649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.845649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.845649 (E_RNA) where: Base-Base interactions energy: -26.132 where: short stacking energy: -25.827 Base-Backbone interact. energy: 0.337 local terms energy: -56.050808 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -92.866974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.866974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.866974 (E_RNA) where: Base-Base interactions energy: -26.688 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.110 local terms energy: -66.068270 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -4.772 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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -249.952203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.952203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.952203 (E_RNA) where: Base-Base interactions energy: -162.232 where: short stacking energy: -79.491 Base-Backbone interact. energy: -0.146 local terms energy: -87.573514 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -237.346416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346416 (E_RNA) where: Base-Base interactions energy: -153.434 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.715 local terms energy: -83.197483 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -17.129 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -238.386229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.386229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.386229 (E_RNA) where: Base-Base interactions energy: -159.948 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.025 local terms energy: -78.412662 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -8.290 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -221.331759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.331759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.331759 (E_RNA) where: Base-Base interactions energy: -148.070 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.750 local terms energy: -72.511646 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -171.237054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.237054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.237054 (E_RNA) where: Base-Base interactions energy: -100.249 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.147 local terms energy: -70.841063 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -129.433437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.433437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.433437 (E_RNA) where: Base-Base interactions energy: -75.223 where: short stacking energy: -31.266 Base-Backbone interact. energy: -1.914 local terms energy: -52.296259 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: 1.548 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -105.721688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.721688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.721688 (E_RNA) where: Base-Base interactions energy: -34.324 where: short stacking energy: -33.649 Base-Backbone interact. energy: 1.829 local terms energy: -73.226805 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -10.633 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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -87.794171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.794171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.794171 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.111 local terms energy: -46.547198 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -82.245519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.245519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.245519 (E_RNA) where: Base-Base interactions energy: -23.035 where: short stacking energy: -22.601 Base-Backbone interact. energy: -0.155 local terms energy: -59.055519 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -82.802954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.802954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.802954 (E_RNA) where: Base-Base interactions energy: -29.701 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.190 local terms energy: -52.912180 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -250.080000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.080000 (E_RNA) where: Base-Base interactions energy: -159.618 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.358 local terms energy: -90.104364 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -22.776 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -263.027030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.027030 (E_RNA) where: Base-Base interactions energy: -172.118 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.006 local terms energy: -90.903237 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -25.088 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -225.466689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.466689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466689 (E_RNA) where: Base-Base interactions energy: -135.992 where: short stacking energy: -70.908 Base-Backbone interact. energy: 0.458 local terms energy: -89.932457 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -214.692106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.692106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.692106 (E_RNA) where: Base-Base interactions energy: -140.441 where: short stacking energy: -58.376 Base-Backbone interact. energy: -0.257 local terms energy: -73.994372 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -14.599 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -168.324719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.324719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.324719 (E_RNA) where: Base-Base interactions energy: -95.212 where: short stacking energy: -47.540 Base-Backbone interact. energy: -1.102 local terms energy: -72.010539 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -164.132941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.132941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.132941 (E_RNA) where: Base-Base interactions energy: -91.604 where: short stacking energy: -43.244 Base-Backbone interact. energy: -0.160 local terms energy: -72.369329 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -97.302424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.302424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.302424 (E_RNA) where: Base-Base interactions energy: -35.818 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.539 local terms energy: -60.945178 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -86.380463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.380463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.380463 (E_RNA) where: Base-Base interactions energy: -35.545 where: short stacking energy: -23.754 Base-Backbone interact. energy: -0.510 local terms energy: -50.325356 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: 2.107 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -89.183059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.183059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.183059 (E_RNA) where: Base-Base interactions energy: -27.690 where: short stacking energy: -23.384 Base-Backbone interact. energy: -0.400 local terms energy: -61.092358 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -6.802 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -83.607518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.607518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.607518 (E_RNA) where: Base-Base interactions energy: -30.308 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.541 local terms energy: -52.758261 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -1.357 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: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -268.798995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.798995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.798995 (E_RNA) where: Base-Base interactions energy: -174.248 where: short stacking energy: -84.992 Base-Backbone interact. energy: -1.006 local terms energy: -93.545278 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -249.978567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.978567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.978567 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -74.868 Base-Backbone interact. energy: -0.007 local terms energy: -86.656276 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -223.130734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.130734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.130734 (E_RNA) where: Base-Base interactions energy: -142.494 where: short stacking energy: -59.727 Base-Backbone interact. energy: -0.522 local terms energy: -80.114387 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -252.154243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.154243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.154243 (E_RNA) where: Base-Base interactions energy: -159.232 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.006 local terms energy: -92.916309 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -174.801069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.801069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.801069 (E_RNA) where: Base-Base interactions energy: -99.935 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.025 local terms energy: -74.841804 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -162.042529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.042529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.042529 (E_RNA) where: Base-Base interactions energy: -94.144 where: short stacking energy: -48.240 Base-Backbone interact. energy: -0.268 local terms energy: -67.631115 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -9.004 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -86.726997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.726997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.726997 (E_RNA) where: Base-Base interactions energy: -29.776 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.131 local terms energy: -56.820499 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -106.040968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.040968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.040968 (E_RNA) where: Base-Base interactions energy: -44.370 where: short stacking energy: -38.997 Base-Backbone interact. energy: -0.322 local terms energy: -61.348928 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -4.841 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -81.730336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.730336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.730336 (E_RNA) where: Base-Base interactions energy: -26.873 where: short stacking energy: -21.214 Base-Backbone interact. energy: 0.940 local terms energy: -55.797417 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -104.225187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.225187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.225187 (E_RNA) where: Base-Base interactions energy: -42.088 where: short stacking energy: -20.972 Base-Backbone interact. energy: -0.184 local terms energy: -61.953351 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -256.240829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.240829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.240829 (E_RNA) where: Base-Base interactions energy: -163.076 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.267 local terms energy: -92.897952 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -249.828391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.828391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828391 (E_RNA) where: Base-Base interactions energy: -162.349 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.112 local terms energy: -87.366960 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -18.414 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -234.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369997 (E_RNA) where: Base-Base interactions energy: -152.880 where: short stacking energy: -65.508 Base-Backbone interact. energy: -0.171 local terms energy: -81.319223 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -246.162366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.162366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.162366 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -74.816 Base-Backbone interact. energy: -0.170 local terms energy: -88.498394 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -176.140298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.140298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.140298 (E_RNA) where: Base-Base interactions energy: -101.010 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.102 local terms energy: -75.028857 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -161.977520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.977520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.977520 (E_RNA) where: Base-Base interactions energy: -96.284 where: short stacking energy: -37.636 Base-Backbone interact. energy: -0.613 local terms energy: -65.080146 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -106.401373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.401373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.401373 (E_RNA) where: Base-Base interactions energy: -42.478 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.142 local terms energy: -63.781579 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -9.551 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -92.066608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.066608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.066608 (E_RNA) where: Base-Base interactions energy: -37.508 where: short stacking energy: -28.249 Base-Backbone interact. energy: 0.019 local terms energy: -54.577840 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -97.479862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.479862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.479862 (E_RNA) where: Base-Base interactions energy: -31.579 where: short stacking energy: -25.598 Base-Backbone interact. energy: -0.214 local terms energy: -65.686562 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -5.346 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -80.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.857422 (E_RNA) where: Base-Base interactions energy: -26.232 where: short stacking energy: -23.835 Base-Backbone interact. energy: -0.447 local terms energy: -54.178464 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -267.038227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.038227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.038227 (E_RNA) where: Base-Base interactions energy: -179.307 where: short stacking energy: -90.143 Base-Backbone interact. energy: -0.413 local terms energy: -87.318273 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -247.280837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.280837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.280837 (E_RNA) where: Base-Base interactions energy: -162.632 where: short stacking energy: -71.348 Base-Backbone interact. energy: -0.008 local terms energy: -84.641100 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -265.414040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.414040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.414040 (E_RNA) where: Base-Base interactions energy: -171.825 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.391 local terms energy: -93.197871 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -22.908 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -221.734586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.734586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.734586 (E_RNA) where: Base-Base interactions energy: -140.143 where: short stacking energy: -57.040 Base-Backbone interact. energy: 3.622 local terms energy: -85.214461 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -177.342472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.342472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.342472 (E_RNA) where: Base-Base interactions energy: -100.108 where: short stacking energy: -52.022 Base-Backbone interact. energy: 0.276 local terms energy: -77.509929 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -158.457477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.457477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.457477 (E_RNA) where: Base-Base interactions energy: -87.685 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.098 local terms energy: -70.674499 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -99.749660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.749660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.749660 (E_RNA) where: Base-Base interactions energy: -40.490 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.679 local terms energy: -58.581195 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -1.109 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -96.976716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.976716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.976716 (E_RNA) where: Base-Base interactions energy: -46.902 where: short stacking energy: -34.818 Base-Backbone interact. energy: 2.164 local terms energy: -52.238957 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -104.747414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.747414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.747414 (E_RNA) where: Base-Base interactions energy: -47.817 where: short stacking energy: -34.791 Base-Backbone interact. energy: -0.315 local terms energy: -56.615033 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -6.470 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -94.652571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.652571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.652571 (E_RNA) where: Base-Base interactions energy: -40.618 where: short stacking energy: -29.903 Base-Backbone interact. energy: -0.011 local terms energy: -54.022999 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -264.066700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.066700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.066700 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -85.824 Base-Backbone interact. energy: 1.141 local terms energy: -89.546863 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -258.867219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.867219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.867219 (E_RNA) where: Base-Base interactions energy: -169.477 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.032 local terms energy: -89.358283 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.235 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -250.146633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.146633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.146633 (E_RNA) where: Base-Base interactions energy: -165.767 where: short stacking energy: -69.408 Base-Backbone interact. energy: -0.501 local terms energy: -83.878095 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -191.542896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.542896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.542896 (E_RNA) where: Base-Base interactions energy: -114.242 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.082 local terms energy: -77.218530 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -16.945 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -213.122831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.122831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.122831 (E_RNA) where: Base-Base interactions energy: -129.205 where: short stacking energy: -61.330 Base-Backbone interact. energy: -0.250 local terms energy: -83.667495 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -175.343192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.343192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.343192 (E_RNA) where: Base-Base interactions energy: -101.835 where: short stacking energy: -56.682 Base-Backbone interact. energy: -0.048 local terms energy: -73.459581 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -14.204 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -106.388784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.388784 (E_RNA) where: Base-Base interactions energy: -42.608 where: short stacking energy: -42.608 Base-Backbone interact. energy: -0.100 local terms energy: -63.680469 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -7.264 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: 217 Temperature: 1.250000 Total energy: -112.526914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.526914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.526914 (E_RNA) where: Base-Base interactions energy: -55.105 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.128 local terms energy: -57.293940 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -6.650 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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -85.254239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.254239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.254239 (E_RNA) where: Base-Base interactions energy: -30.820 where: short stacking energy: -27.721 Base-Backbone interact. energy: -0.346 local terms energy: -54.088931 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -90.010484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.010484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.010484 (E_RNA) where: Base-Base interactions energy: -30.484 where: short stacking energy: -30.445 Base-Backbone interact. energy: -0.419 local terms energy: -59.107307 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -3.594 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -260.978397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.978397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.978397 (E_RNA) where: Base-Base interactions energy: -177.401 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.027 local terms energy: -83.550553 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -268.079746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.079746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.079746 (E_RNA) where: Base-Base interactions energy: -171.302 where: short stacking energy: -78.595 Base-Backbone interact. energy: -0.201 local terms energy: -96.576514 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -27.434 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -251.249614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.249614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.249614 (E_RNA) where: Base-Base interactions energy: -159.251 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.836 local terms energy: -91.162748 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -200.367896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.367896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.367896 (E_RNA) where: Base-Base interactions energy: -127.472 where: short stacking energy: -55.875 Base-Backbone interact. energy: 0.586 local terms energy: -73.481647 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -15.091 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: 218 Temperature: 1.100000 Total energy: -183.015732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.015732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.015732 (E_RNA) where: Base-Base interactions energy: -110.098 where: short stacking energy: -54.750 Base-Backbone interact. energy: -0.482 local terms energy: -72.435637 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -7.194 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -198.998204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.998204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.998204 (E_RNA) where: Base-Base interactions energy: -130.727 where: short stacking energy: -49.587 Base-Backbone interact. energy: -0.848 local terms energy: -67.423801 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -92.268053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.268053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.268053 (E_RNA) where: Base-Base interactions energy: -48.743 where: short stacking energy: -20.712 Base-Backbone interact. energy: -0.527 local terms energy: -42.997311 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -93.344411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.344411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.344411 (E_RNA) where: Base-Base interactions energy: -32.813 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.339 local terms energy: -60.192445 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -105.817363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.817363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.817363 (E_RNA) where: Base-Base interactions energy: -40.334 where: short stacking energy: -40.334 Base-Backbone interact. energy: -0.053 local terms energy: -65.430774 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -88.699981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.699981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.699981 (E_RNA) where: Base-Base interactions energy: -32.016 where: short stacking energy: -24.030 Base-Backbone interact. energy: -0.237 local terms energy: -56.447056 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -273.258147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258147 (E_RNA) where: Base-Base interactions energy: -172.567 where: short stacking energy: -85.213 Base-Backbone interact. energy: -0.008 local terms energy: -100.682760 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -262.933347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.933347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.933347 (E_RNA) where: Base-Base interactions energy: -175.413 where: short stacking energy: -88.540 Base-Backbone interact. energy: -0.361 local terms energy: -87.158897 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -230.914812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.914812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.914812 (E_RNA) where: Base-Base interactions energy: -157.577 where: short stacking energy: -57.409 Base-Backbone interact. energy: -0.292 local terms energy: -73.045414 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -226.562098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.562098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.562098 (E_RNA) where: Base-Base interactions energy: -139.844 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.193 local terms energy: -86.525413 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -185.629964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.629964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.629964 (E_RNA) where: Base-Base interactions energy: -109.623 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.040 local terms energy: -75.967129 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -168.557156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.557156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.557156 (E_RNA) where: Base-Base interactions energy: -86.081 where: short stacking energy: -43.024 Base-Backbone interact. energy: -0.344 local terms energy: -82.132342 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -104.163232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.163232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.163232 (E_RNA) where: Base-Base interactions energy: -38.947 where: short stacking energy: -35.791 Base-Backbone interact. energy: -1.102 local terms energy: -64.114213 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -93.683464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.683464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.683464 (E_RNA) where: Base-Base interactions energy: -31.084 where: short stacking energy: -21.891 Base-Backbone interact. energy: -0.147 local terms energy: -62.453136 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -6.740 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -87.609201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.609201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.609201 (E_RNA) where: Base-Base interactions energy: -36.512 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.163 local terms energy: -50.934910 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -4.064 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -86.973150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.973150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.973150 (E_RNA) where: Base-Base interactions energy: -26.507 where: short stacking energy: -20.455 Base-Backbone interact. energy: -0.621 local terms energy: -59.845117 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -266.366843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.366843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.366843 (E_RNA) where: Base-Base interactions energy: -169.082 where: short stacking energy: -81.582 Base-Backbone interact. energy: -0.710 local terms energy: -96.574615 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -257.660129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.660129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.660129 (E_RNA) where: Base-Base interactions energy: -173.500 where: short stacking energy: -86.349 Base-Backbone interact. energy: -0.116 local terms energy: -84.043741 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -243.685986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.685986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.685986 (E_RNA) where: Base-Base interactions energy: -158.573 where: short stacking energy: -67.612 Base-Backbone interact. energy: -1.177 local terms energy: -83.936311 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -223.891380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.891380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.891380 (E_RNA) where: Base-Base interactions energy: -149.995 where: short stacking energy: -59.613 Base-Backbone interact. energy: 0.390 local terms energy: -74.286338 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -173.500680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.500680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.500680 (E_RNA) where: Base-Base interactions energy: -96.608 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.538 local terms energy: -76.355264 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -169.374037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.374037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.374037 (E_RNA) where: Base-Base interactions energy: -91.646 where: short stacking energy: -43.927 Base-Backbone interact. energy: -0.075 local terms energy: -77.653314 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -97.946616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.946616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.946616 (E_RNA) where: Base-Base interactions energy: -55.526 where: short stacking energy: -31.454 Base-Backbone interact. energy: -1.274 local terms energy: -41.147012 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: 2.654 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -96.186686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.186686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.186686 (E_RNA) where: Base-Base interactions energy: -32.169 where: short stacking energy: -24.371 Base-Backbone interact. energy: -0.016 local terms energy: -64.001148 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -107.373984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.373984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.373984 (E_RNA) where: Base-Base interactions energy: -56.205 where: short stacking energy: -30.197 Base-Backbone interact. energy: -0.199 local terms energy: -50.969619 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -96.376405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.376405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.376405 (E_RNA) where: Base-Base interactions energy: -42.118 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.397 local terms energy: -53.861395 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -268.540549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.540549 (E_RNA) where: Base-Base interactions energy: -172.185 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.974 local terms energy: -95.380853 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -242.576941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.576941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.576941 (E_RNA) where: Base-Base interactions energy: -154.189 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.330 local terms energy: -88.058314 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -22.685 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -240.802687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.802687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.802687 (E_RNA) where: Base-Base interactions energy: -154.733 where: short stacking energy: -67.402 Base-Backbone interact. energy: -1.245 local terms energy: -84.824725 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -232.054022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.054022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.054022 (E_RNA) where: Base-Base interactions energy: -150.362 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.245 local terms energy: -81.446411 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -17.266 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -174.442402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.442402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.442402 (E_RNA) where: Base-Base interactions energy: -99.976 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.232 local terms energy: -74.234589 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -166.991229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.991229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.991229 (E_RNA) where: Base-Base interactions energy: -97.041 where: short stacking energy: -42.705 Base-Backbone interact. energy: -0.128 local terms energy: -69.822244 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.092 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -93.148147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.148147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.148147 (E_RNA) where: Base-Base interactions energy: -25.549 where: short stacking energy: -21.305 Base-Backbone interact. energy: -0.058 local terms energy: -67.541065 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -89.028204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.028204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.028204 (E_RNA) where: Base-Base interactions energy: -24.880 where: short stacking energy: -17.979 Base-Backbone interact. energy: -0.240 local terms energy: -63.907806 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -86.841958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.841958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.841958 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -28.059 Base-Backbone interact. energy: -0.713 local terms energy: -51.514694 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -3.445 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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -82.070168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070168 (E_RNA) where: Base-Base interactions energy: -24.800 where: short stacking energy: -24.800 Base-Backbone interact. energy: -0.217 local terms energy: -57.052971 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -264.429774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.429774 (E_RNA) where: Base-Base interactions energy: -166.051 where: short stacking energy: -75.909 Base-Backbone interact. energy: -1.413 local terms energy: -96.966090 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -26.130 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -240.452525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.452525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.452525 (E_RNA) where: Base-Base interactions energy: -153.649 where: short stacking energy: -70.757 Base-Backbone interact. energy: -0.677 local terms energy: -86.126088 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -239.001410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.001410 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -69.311 Base-Backbone interact. energy: -1.413 local terms energy: -80.391771 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -17.915 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: 222 Temperature: 1.050000 Total energy: -230.691201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.691201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.691201 (E_RNA) where: Base-Base interactions energy: -153.987 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.277 local terms energy: -76.427230 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -174.772806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.772806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.772806 (E_RNA) where: Base-Base interactions energy: -98.228 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.900 local terms energy: -75.645408 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -165.613284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.613284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.613284 (E_RNA) where: Base-Base interactions energy: -92.177 where: short stacking energy: -47.056 Base-Backbone interact. energy: -0.432 local terms energy: -73.004896 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -102.519649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.519649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.519649 (E_RNA) where: Base-Base interactions energy: -37.538 where: short stacking energy: -34.169 Base-Backbone interact. energy: 0.150 local terms energy: -65.132142 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -3.349 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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -103.732036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.732036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.732036 (E_RNA) where: Base-Base interactions energy: -43.708 where: short stacking energy: -43.708 Base-Backbone interact. energy: -0.252 local terms energy: -59.772448 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -94.486309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.486309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.486309 (E_RNA) where: Base-Base interactions energy: -28.162 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.340 local terms energy: -65.984344 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -81.176299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.176299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.176299 (E_RNA) where: Base-Base interactions energy: -22.748 where: short stacking energy: -21.672 Base-Backbone interact. energy: -0.330 local terms energy: -58.098103 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: 2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -265.615505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.615505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.615505 (E_RNA) where: Base-Base interactions energy: -169.870 where: short stacking energy: -77.508 Base-Backbone interact. energy: -0.118 local terms energy: -95.627940 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -243.222553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.222553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.222553 (E_RNA) where: Base-Base interactions energy: -156.373 where: short stacking energy: -70.839 Base-Backbone interact. energy: 1.312 local terms energy: -88.161504 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -244.645828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.645828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.645828 (E_RNA) where: Base-Base interactions energy: -158.058 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.086 local terms energy: -86.501386 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -22.757 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -225.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.024179 (E_RNA) where: Base-Base interactions energy: -140.486 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.044 local terms energy: -84.494510 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -180.535155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.535155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.535155 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -57.753 Base-Backbone interact. energy: 2.060 local terms energy: -77.146417 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -175.891414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.891414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.891414 (E_RNA) where: Base-Base interactions energy: -105.782 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.191 local terms energy: -69.918024 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -106.689827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.689827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.689827 (E_RNA) where: Base-Base interactions energy: -39.153 where: short stacking energy: -31.194 Base-Backbone interact. energy: -0.287 local terms energy: -67.249049 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -97.038791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.038791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.038791 (E_RNA) where: Base-Base interactions energy: -38.572 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.571 local terms energy: -57.895434 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -98.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.240796 (E_RNA) where: Base-Base interactions energy: -35.376 where: short stacking energy: -35.376 Base-Backbone interact. energy: 0.561 local terms energy: -63.426376 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -98.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.467686 (E_RNA) where: Base-Base interactions energy: -55.526 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.559 local terms energy: -42.382992 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -5.221 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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -250.548146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.548146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.548146 (E_RNA) where: Base-Base interactions energy: -170.560 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.874 local terms energy: -79.113822 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -260.016519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.016519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.016519 (E_RNA) where: Base-Base interactions energy: -169.266 where: short stacking energy: -75.971 Base-Backbone interact. energy: -0.021 local terms energy: -90.728641 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -26.773 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: 224 Temperature: 1.000000 Total energy: -195.576599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.576599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.576599 (E_RNA) where: Base-Base interactions energy: -124.543 where: short stacking energy: -55.984 Base-Backbone interact. energy: 0.163 local terms energy: -71.196594 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -10.412 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -221.247780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.247780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.247780 (E_RNA) where: Base-Base interactions energy: -139.590 where: short stacking energy: -66.284 Base-Backbone interact. energy: -1.253 local terms energy: -80.404269 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -18.037 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -177.818160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.818160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.818160 (E_RNA) where: Base-Base interactions energy: -106.976 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.299 local terms energy: -70.543801 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -10.081 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -174.228979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.228979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.228979 (E_RNA) where: Base-Base interactions energy: -102.237 where: short stacking energy: -49.199 Base-Backbone interact. energy: -0.111 local terms energy: -71.880745 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -93.669391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.669391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.669391 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -23.873 Base-Backbone interact. energy: -0.114 local terms energy: -56.281543 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -95.276980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.276980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.276980 (E_RNA) where: Base-Base interactions energy: -33.221 where: short stacking energy: -30.485 Base-Backbone interact. energy: -0.102 local terms energy: -61.954229 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -86.803798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.803798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.803798 (E_RNA) where: Base-Base interactions energy: -30.719 where: short stacking energy: -30.719 Base-Backbone interact. energy: -0.015 local terms energy: -56.070433 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -4.171 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: 224 Temperature: 1.350000 Total energy: -80.644884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.644884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.644884 (E_RNA) where: Base-Base interactions energy: -21.592 where: short stacking energy: -21.462 Base-Backbone interact. energy: -0.656 local terms energy: -58.396992 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -247.206624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.206624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.206624 (E_RNA) where: Base-Base interactions energy: -159.893 where: short stacking energy: -71.642 Base-Backbone interact. energy: 0.515 local terms energy: -87.828290 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -257.261273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.261273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.261273 (E_RNA) where: Base-Base interactions energy: -172.250 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.127 local terms energy: -84.884228 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -198.396021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.396021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.396021 (E_RNA) where: Base-Base interactions energy: -127.830 where: short stacking energy: -52.217 Base-Backbone interact. energy: 1.943 local terms energy: -72.508851 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -231.753070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.753070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.753070 (E_RNA) where: Base-Base interactions energy: -155.796 where: short stacking energy: -68.776 Base-Backbone interact. energy: -0.246 local terms energy: -75.710764 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -18.407 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -189.748301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.748301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.748301 (E_RNA) where: Base-Base interactions energy: -116.035 where: short stacking energy: -50.837 Base-Backbone interact. energy: -0.870 local terms energy: -72.843639 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -9.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -161.513600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.513600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.513600 (E_RNA) where: Base-Base interactions energy: -92.266 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.518 local terms energy: -68.730168 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -94.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.727959 (E_RNA) where: Base-Base interactions energy: -34.035 where: short stacking energy: -24.070 Base-Backbone interact. energy: -0.321 local terms energy: -60.372200 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -87.327535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.327535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.327535 (E_RNA) where: Base-Base interactions energy: -26.354 where: short stacking energy: -25.330 Base-Backbone interact. energy: -0.172 local terms energy: -60.801331 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -85.403850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.403850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.403850 (E_RNA) where: Base-Base interactions energy: -34.983 where: short stacking energy: -18.020 Base-Backbone interact. energy: -0.461 local terms energy: -49.959837 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: 2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -80.446788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.446788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.446788 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -33.828 Base-Backbone interact. energy: 1.501 local terms energy: -44.578659 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -269.749114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.749114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.749114 (E_RNA) where: Base-Base interactions energy: -174.359 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.002 local terms energy: -95.388204 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -241.653342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.653342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.653342 (E_RNA) where: Base-Base interactions energy: -161.696 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.627 local terms energy: -79.330519 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -246.126469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.126469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.126469 (E_RNA) where: Base-Base interactions energy: -148.397 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.093 local terms energy: -97.637155 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -221.066382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.066382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.066382 (E_RNA) where: Base-Base interactions energy: -142.887 where: short stacking energy: -59.028 Base-Backbone interact. energy: 1.071 local terms energy: -79.250578 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -188.134152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.134152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.134152 (E_RNA) where: Base-Base interactions energy: -126.770 where: short stacking energy: -52.618 Base-Backbone interact. energy: 1.714 local terms energy: -63.077855 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -172.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.811974 (E_RNA) where: Base-Base interactions energy: -103.013 where: short stacking energy: -55.455 Base-Backbone interact. energy: -1.012 local terms energy: -68.786230 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -111.577907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.577907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.577907 (E_RNA) where: Base-Base interactions energy: -50.637 where: short stacking energy: -43.724 Base-Backbone interact. energy: -1.063 local terms energy: -59.877868 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -103.184565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.184565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.184565 (E_RNA) where: Base-Base interactions energy: -38.140 where: short stacking energy: -37.375 Base-Backbone interact. energy: -0.255 local terms energy: -64.789214 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -90.806212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.806212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.806212 (E_RNA) where: Base-Base interactions energy: -30.876 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.013 local terms energy: -59.916405 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -88.031557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.031557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.031557 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.476 local terms energy: -45.799483 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: 4.996 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -256.451145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.451145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.451145 (E_RNA) where: Base-Base interactions energy: -164.549 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.628 local terms energy: -91.273791 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.924 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -249.265486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.265486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.265486 (E_RNA) where: Base-Base interactions energy: -159.936 where: short stacking energy: -70.418 Base-Backbone interact. energy: 0.159 local terms energy: -89.488652 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -222.536257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.536257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536257 (E_RNA) where: Base-Base interactions energy: -142.149 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.033 local terms energy: -80.354104 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -15.557 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -219.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179188 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.664 local terms energy: -79.095823 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -177.083177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.083177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.083177 (E_RNA) where: Base-Base interactions energy: -102.257 where: short stacking energy: -50.741 Base-Backbone interact. energy: -0.234 local terms energy: -74.592030 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -13.156 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -160.719509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.719509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.719509 (E_RNA) where: Base-Base interactions energy: -92.555 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.310 local terms energy: -67.854129 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -130.703756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.703756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.703756 (E_RNA) where: Base-Base interactions energy: -70.999 where: short stacking energy: -35.462 Base-Backbone interact. energy: -0.161 local terms energy: -59.543515 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -95.891447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.891447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.891447 (E_RNA) where: Base-Base interactions energy: -35.217 where: short stacking energy: -16.442 Base-Backbone interact. energy: -0.320 local terms energy: -60.354683 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -88.887388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.887388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.887388 (E_RNA) where: Base-Base interactions energy: -45.302 where: short stacking energy: -12.910 Base-Backbone interact. energy: -0.592 local terms energy: -42.993987 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: 4.826 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -84.405700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.405700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.405700 (E_RNA) where: Base-Base interactions energy: -30.205 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.395 local terms energy: -53.805508 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -245.578262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.578262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.578262 (E_RNA) where: Base-Base interactions energy: -158.698 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.361 local terms energy: -86.519066 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -260.584617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.584617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.584617 (E_RNA) where: Base-Base interactions energy: -171.404 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.000 local terms energy: -89.179898 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -222.039799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.039799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.039799 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.133 local terms energy: -76.702135 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -201.732555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.732555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.732555 (E_RNA) where: Base-Base interactions energy: -126.872 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.033 local terms energy: -74.827452 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -179.791822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.791822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.791822 (E_RNA) where: Base-Base interactions energy: -117.956 where: short stacking energy: -42.540 Base-Backbone interact. energy: -0.120 local terms energy: -61.715969 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -10.920 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -178.599305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.599305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.599305 (E_RNA) where: Base-Base interactions energy: -101.223 where: short stacking energy: -54.804 Base-Backbone interact. energy: 2.452 local terms energy: -79.828187 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -108.752657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.752657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.752657 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -39.097 Base-Backbone interact. energy: -0.114 local terms energy: -60.077732 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -101.904078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.904078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.904078 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -34.356 Base-Backbone interact. energy: 0.145 local terms energy: -59.855650 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -5.599 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: 228 Temperature: 1.300000 Total energy: -86.851211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.851211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.851211 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.181 local terms energy: -54.838772 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -0.039 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -102.643426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.643426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.643426 (E_RNA) where: Base-Base interactions energy: -52.222 where: short stacking energy: -23.307 Base-Backbone interact. energy: -0.200 local terms energy: -50.221441 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -253.699435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.699435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.699435 (E_RNA) where: Base-Base interactions energy: -163.512 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.709 local terms energy: -89.478355 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -254.926541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.926541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.926541 (E_RNA) where: Base-Base interactions energy: -166.560 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.791 local terms energy: -87.575256 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -214.769711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.769711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.769711 (E_RNA) where: Base-Base interactions energy: -127.795 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.175 local terms energy: -86.799630 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -177.277086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.277086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.277086 (E_RNA) where: Base-Base interactions energy: -114.197 where: short stacking energy: -56.562 Base-Backbone interact. energy: -1.002 local terms energy: -62.077314 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -217.248546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.248546 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.181 local terms energy: -78.449741 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -171.412798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.412798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.412798 (E_RNA) where: Base-Base interactions energy: -95.533 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.132 local terms energy: -75.747634 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -15.416 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: 229 Temperature: 1.200000 Total energy: -122.688126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.688126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.688126 (E_RNA) where: Base-Base interactions energy: -57.514 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.081 local terms energy: -65.092518 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -89.800541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.800541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.800541 (E_RNA) where: Base-Base interactions energy: -34.980 where: short stacking energy: -29.077 Base-Backbone interact. energy: 1.049 local terms energy: -55.869547 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -80.334498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.334498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.334498 (E_RNA) where: Base-Base interactions energy: -22.258 where: short stacking energy: -15.168 Base-Backbone interact. energy: -0.256 local terms energy: -57.821181 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -88.368073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.368073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.368073 (E_RNA) where: Base-Base interactions energy: -38.198 where: short stacking energy: -28.986 Base-Backbone interact. energy: -0.080 local terms energy: -50.090733 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -1.762 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -244.462386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.462386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.462386 (E_RNA) where: Base-Base interactions energy: -158.166 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.028 local terms energy: -86.268750 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -270.342549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.342549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.342549 (E_RNA) where: Base-Base interactions energy: -172.057 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.542 local terms energy: -97.744249 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -205.449489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.449489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.449489 (E_RNA) where: Base-Base interactions energy: -129.126 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.040 local terms energy: -76.283574 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -170.021294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.021294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.021294 (E_RNA) where: Base-Base interactions energy: -106.492 where: short stacking energy: -57.531 Base-Backbone interact. energy: 0.232 local terms energy: -63.761302 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -10.708 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -200.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.739332 (E_RNA) where: Base-Base interactions energy: -124.502 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.160 local terms energy: -76.077893 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -167.538403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.538403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.538403 (E_RNA) where: Base-Base interactions energy: -92.959 where: short stacking energy: -51.169 Base-Backbone interact. energy: 0.866 local terms energy: -75.445338 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -103.294807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.294807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.294807 (E_RNA) where: Base-Base interactions energy: -47.765 where: short stacking energy: -27.822 Base-Backbone interact. energy: -1.411 local terms energy: -54.118886 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -97.861997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.861997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.861997 (E_RNA) where: Base-Base interactions energy: -34.728 where: short stacking energy: -34.641 Base-Backbone interact. energy: -0.237 local terms energy: -62.896975 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.790 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -93.844350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.844350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.844350 (E_RNA) where: Base-Base interactions energy: -46.245 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.060 local terms energy: -47.538906 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -84.841484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.841484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.841484 (E_RNA) where: Base-Base interactions energy: -26.675 where: short stacking energy: -23.054 Base-Backbone interact. energy: -0.726 local terms energy: -57.440774 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -3.372 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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -248.871751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.871751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.871751 (E_RNA) where: Base-Base interactions energy: -159.651 where: short stacking energy: -74.985 Base-Backbone interact. energy: -0.348 local terms energy: -88.872598 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -259.052123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.052123 (E_RNA) where: Base-Base interactions energy: -175.164 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.157 local terms energy: -83.731455 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -25.554 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -205.020326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.020326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.020326 (E_RNA) where: Base-Base interactions energy: -124.699 where: short stacking energy: -58.510 Base-Backbone interact. energy: -1.300 local terms energy: -79.021408 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -225.290150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.290150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.290150 (E_RNA) where: Base-Base interactions energy: -144.110 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.646 local terms energy: -80.533551 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -165.065285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.065285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.065285 (E_RNA) where: Base-Base interactions energy: -92.632 where: short stacking energy: -57.249 Base-Backbone interact. energy: -0.150 local terms energy: -72.282921 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -161.808528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.808528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.808528 (E_RNA) where: Base-Base interactions energy: -89.520 where: short stacking energy: -42.469 Base-Backbone interact. energy: -0.195 local terms energy: -72.093335 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -99.297212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.297212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.297212 (E_RNA) where: Base-Base interactions energy: -41.059 where: short stacking energy: -26.037 Base-Backbone interact. energy: -1.180 local terms energy: -57.057691 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -100.612486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.612486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.612486 (E_RNA) where: Base-Base interactions energy: -43.263 where: short stacking energy: -22.498 Base-Backbone interact. energy: -0.836 local terms energy: -56.513398 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -77.708399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.708399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.708399 (E_RNA) where: Base-Base interactions energy: -24.561 where: short stacking energy: -25.018 Base-Backbone interact. energy: 0.297 local terms energy: -53.444583 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: 0.704 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -80.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.216021 (E_RNA) where: Base-Base interactions energy: -25.284 where: short stacking energy: -22.246 Base-Backbone interact. energy: -0.232 local terms energy: -54.700179 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -264.180934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.180934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.180934 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -83.815 Base-Backbone interact. energy: -0.120 local terms energy: -90.250423 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -240.586763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.586763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.586763 (E_RNA) where: Base-Base interactions energy: -161.528 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.163 local terms energy: -78.895857 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -18.698 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -247.365985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.365985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.365985 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.286 local terms energy: -82.665905 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -215.597939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.597939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.597939 (E_RNA) where: Base-Base interactions energy: -134.143 where: short stacking energy: -56.468 Base-Backbone interact. energy: -0.043 local terms energy: -81.412545 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -176.372001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.372001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.372001 (E_RNA) where: Base-Base interactions energy: -99.271 where: short stacking energy: -51.767 Base-Backbone interact. energy: -0.118 local terms energy: -76.982516 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -173.530208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.530208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.530208 (E_RNA) where: Base-Base interactions energy: -103.236 where: short stacking energy: -57.822 Base-Backbone interact. energy: 0.769 local terms energy: -71.062414 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -135.026368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.026368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.026368 (E_RNA) where: Base-Base interactions energy: -70.088 where: short stacking energy: -42.180 Base-Backbone interact. energy: -0.042 local terms energy: -64.896020 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -91.460986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.460986 (E_RNA) where: Base-Base interactions energy: -24.321 where: short stacking energy: -24.321 Base-Backbone interact. energy: -0.788 local terms energy: -66.352129 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -4.583 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: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -89.326066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.326066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.326066 (E_RNA) where: Base-Base interactions energy: -26.290 where: short stacking energy: -16.940 Base-Backbone interact. energy: -0.958 local terms energy: -62.078146 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: 4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -86.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.971026 (E_RNA) where: Base-Base interactions energy: -23.001 where: short stacking energy: -23.001 Base-Backbone interact. energy: -0.182 local terms energy: -63.787978 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -12.884 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -264.452351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.452351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.452351 (E_RNA) where: Base-Base interactions energy: -167.271 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.563 local terms energy: -96.618340 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -238.809367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809367 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.330 local terms energy: -83.683054 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -17.844 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -243.989172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.989172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.989172 (E_RNA) where: Base-Base interactions energy: -154.422 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.131 local terms energy: -89.436124 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -23.302 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: 233 Temperature: 1.050000 Total energy: -184.150439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.150439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.150439 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -50.735 Base-Backbone interact. energy: 0.307 local terms energy: -79.501592 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -228.281726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.281726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.281726 (E_RNA) where: Base-Base interactions energy: -146.034 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.100 local terms energy: -82.147863 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -20.739 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -161.490840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.490840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490840 (E_RNA) where: Base-Base interactions energy: -95.459 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.165 local terms energy: -65.866985 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -104.576928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.576928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.576928 (E_RNA) where: Base-Base interactions energy: -43.109 where: short stacking energy: -42.938 Base-Backbone interact. energy: -0.719 local terms energy: -60.749294 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: 3.736 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -96.402369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.402369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.402369 (E_RNA) where: Base-Base interactions energy: -34.353 where: short stacking energy: -31.656 Base-Backbone interact. energy: -0.130 local terms energy: -61.919596 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -89.982474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.982474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.982474 (E_RNA) where: Base-Base interactions energy: -36.127 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.162 local terms energy: -53.694175 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: 3.328 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -73.347286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.347286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.347286 (E_RNA) where: Base-Base interactions energy: -16.307 where: short stacking energy: -16.307 Base-Backbone interact. energy: -0.352 local terms energy: -56.688360 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -13.348 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -264.213237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.213237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.213237 (E_RNA) where: Base-Base interactions energy: -169.270 where: short stacking energy: -83.216 Base-Backbone interact. energy: -0.157 local terms energy: -94.786531 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -24.097 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -236.078918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.078918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.078918 (E_RNA) where: Base-Base interactions energy: -151.447 where: short stacking energy: -67.567 Base-Backbone interact. energy: -0.922 local terms energy: -83.709604 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -253.165124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.165124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.165124 (E_RNA) where: Base-Base interactions energy: -154.506 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.047 local terms energy: -98.611489 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -185.800360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800360 (E_RNA) where: Base-Base interactions energy: -108.730 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.087 local terms energy: -76.983949 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -185.964174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.964174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.964174 (E_RNA) where: Base-Base interactions energy: -105.174 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.226 local terms energy: -80.564561 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -206.175359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.175359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.175359 (E_RNA) where: Base-Base interactions energy: -135.734 where: short stacking energy: -58.784 Base-Backbone interact. energy: -0.203 local terms energy: -70.239071 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -102.676055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.676055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.676055 (E_RNA) where: Base-Base interactions energy: -36.019 where: short stacking energy: -30.527 Base-Backbone interact. energy: -0.112 local terms energy: -66.545504 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -88.691582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.691582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.691582 (E_RNA) where: Base-Base interactions energy: -27.748 where: short stacking energy: -20.697 Base-Backbone interact. energy: -0.556 local terms energy: -60.388116 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -3.500 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -107.176255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.176255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.176255 (E_RNA) where: Base-Base interactions energy: -54.705 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.312 local terms energy: -52.160242 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -1.538 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -85.152118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.152118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.152118 (E_RNA) where: Base-Base interactions energy: -21.986 where: short stacking energy: -20.133 Base-Backbone interact. energy: -0.198 local terms energy: -62.968346 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -263.537323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.537323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.537323 (E_RNA) where: Base-Base interactions energy: -175.599 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.148 local terms energy: -87.790689 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -255.826493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.826493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.826493 (E_RNA) where: Base-Base interactions energy: -176.609 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.004 local terms energy: -79.213760 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.225 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: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -226.319683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.319683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.319683 (E_RNA) where: Base-Base interactions energy: -140.928 where: short stacking energy: -64.162 Base-Backbone interact. energy: -0.328 local terms energy: -85.064429 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -16.353 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: 235 Temperature: 1.050000 Total energy: -185.779687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.779687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.779687 (E_RNA) where: Base-Base interactions energy: -107.160 where: short stacking energy: -56.944 Base-Backbone interact. energy: -0.059 local terms energy: -78.560753 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -6.638 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -185.327531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.327531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.327531 (E_RNA) where: Base-Base interactions energy: -105.330 where: short stacking energy: -62.516 Base-Backbone interact. energy: -0.041 local terms energy: -79.957310 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -19.328 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -195.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.755210 (E_RNA) where: Base-Base interactions energy: -126.572 where: short stacking energy: -51.105 Base-Backbone interact. energy: -0.009 local terms energy: -69.174363 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -98.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.643855 (E_RNA) where: Base-Base interactions energy: -41.141 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.311 local terms energy: -57.192229 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -2.085 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: 235 Temperature: 1.250000 Total energy: -105.274348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274348 (E_RNA) where: Base-Base interactions energy: -39.879 where: short stacking energy: -38.651 Base-Backbone interact. energy: -0.122 local terms energy: -65.273583 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -80.498806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.498806 (E_RNA) where: Base-Base interactions energy: -30.530 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.072 local terms energy: -49.897033 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -5.274 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -83.177658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.177658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.177658 (E_RNA) where: Base-Base interactions energy: -22.139 where: short stacking energy: -20.482 Base-Backbone interact. energy: -0.417 local terms energy: -60.621270 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -264.614038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.614038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.614038 (E_RNA) where: Base-Base interactions energy: -170.436 where: short stacking energy: -80.118 Base-Backbone interact. energy: -1.054 local terms energy: -93.124248 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -250.103436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.103436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.103436 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -70.608 Base-Backbone interact. energy: -0.414 local terms energy: -87.017187 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -243.635305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.635305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.635305 (E_RNA) where: Base-Base interactions energy: -159.661 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.136 local terms energy: -83.838639 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -208.111953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.111953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.111953 (E_RNA) where: Base-Base interactions energy: -125.001 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.228 local terms energy: -82.883153 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -15.976 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -196.892106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.892106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.892106 (E_RNA) where: Base-Base interactions energy: -133.281 where: short stacking energy: -50.490 Base-Backbone interact. energy: -2.364 local terms energy: -61.246423 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -7.967 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -183.549794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.549794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.549794 (E_RNA) where: Base-Base interactions energy: -113.331 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.236 local terms energy: -69.983604 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -103.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.021534 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -32.716 Base-Backbone interact. energy: -0.826 local terms energy: -64.046185 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -4.529 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -100.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.684137 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -27.146 Base-Backbone interact. energy: 0.191 local terms energy: -50.558516 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -87.073589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.073589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.073589 (E_RNA) where: Base-Base interactions energy: -29.371 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.157 local terms energy: -57.545214 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -4.262 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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -82.843469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.843469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.843469 (E_RNA) where: Base-Base interactions energy: -31.282 where: short stacking energy: -26.496 Base-Backbone interact. energy: -0.344 local terms energy: -51.218189 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -2.616 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -3.958 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -268.299937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.299937 (E_RNA) where: Base-Base interactions energy: -171.254 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.029 local terms energy: -97.017151 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -266.212175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.212175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.212175 (E_RNA) where: Base-Base interactions energy: -170.183 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.217 local terms energy: -95.811485 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -231.599126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.599126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.599126 (E_RNA) where: Base-Base interactions energy: -151.962 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.459 local terms energy: -79.178623 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -211.744457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.744457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.744457 (E_RNA) where: Base-Base interactions energy: -130.718 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.644 local terms energy: -80.382056 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -195.807287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.807287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.807287 (E_RNA) where: Base-Base interactions energy: -115.390 where: short stacking energy: -59.000 Base-Backbone interact. energy: -0.859 local terms energy: -79.558595 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -182.375559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.375559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.375559 (E_RNA) where: Base-Base interactions energy: -105.331 where: short stacking energy: -40.955 Base-Backbone interact. energy: -0.076 local terms energy: -76.968584 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -10.907 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -94.406719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.406719 (E_RNA) where: Base-Base interactions energy: -32.362 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.013 local terms energy: -62.031964 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -97.194683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.194683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.194683 (E_RNA) where: Base-Base interactions energy: -41.325 where: short stacking energy: -31.607 Base-Backbone interact. energy: -0.181 local terms energy: -55.688887 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -80.563214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.563214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.563214 (E_RNA) where: Base-Base interactions energy: -24.171 where: short stacking energy: -13.862 Base-Backbone interact. energy: -0.134 local terms energy: -56.258973 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -91.123814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.123814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.123814 (E_RNA) where: Base-Base interactions energy: -27.846 where: short stacking energy: -22.135 Base-Backbone interact. energy: -0.191 local terms energy: -63.086861 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -3.759 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -267.896246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.896246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.896246 (E_RNA) where: Base-Base interactions energy: -177.661 where: short stacking energy: -85.606 Base-Backbone interact. energy: -0.026 local terms energy: -90.209740 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -257.566349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.566349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.566349 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -75.889 Base-Backbone interact. energy: -0.273 local terms energy: -93.546042 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -228.994136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.994136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.994136 (E_RNA) where: Base-Base interactions energy: -155.844 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.210 local terms energy: -72.939699 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -209.781687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.781687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.781687 (E_RNA) where: Base-Base interactions energy: -130.242 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.086 local terms energy: -79.453944 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -203.121740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.121740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.121740 (E_RNA) where: Base-Base interactions energy: -137.992 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.063 local terms energy: -65.067099 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -178.574890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.574890 (E_RNA) where: Base-Base interactions energy: -99.743 where: short stacking energy: -54.356 Base-Backbone interact. energy: -1.026 local terms energy: -77.806684 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -114.061057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.061057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.061057 (E_RNA) where: Base-Base interactions energy: -48.025 where: short stacking energy: -29.733 Base-Backbone interact. energy: -0.124 local terms energy: -65.911548 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -94.212035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.212035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.212035 (E_RNA) where: Base-Base interactions energy: -30.983 where: short stacking energy: -30.983 Base-Backbone interact. energy: -0.069 local terms energy: -63.160235 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -88.382126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.382126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.382126 (E_RNA) where: Base-Base interactions energy: -29.757 where: short stacking energy: -29.757 Base-Backbone interact. energy: -0.039 local terms energy: -58.586003 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -8.607 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -87.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.686283 (E_RNA) where: Base-Base interactions energy: -29.136 where: short stacking energy: -18.893 Base-Backbone interact. energy: -0.844 local terms energy: -57.706195 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -268.759283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.759283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.759283 (E_RNA) where: Base-Base interactions energy: -174.772 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.575 local terms energy: -93.412309 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -257.173299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.173299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.173299 (E_RNA) where: Base-Base interactions energy: -179.850 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.001 local terms energy: -77.322433 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -213.044236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.044236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.044236 (E_RNA) where: Base-Base interactions energy: -143.618 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.610 local terms energy: -68.816368 where: bonds (distance) C4'-P energy: -3.830 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -211.938694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.938694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.938694 (E_RNA) where: Base-Base interactions energy: -130.096 where: short stacking energy: -54.301 Base-Backbone interact. energy: -0.100 local terms energy: -81.742790 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -184.294587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.294587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.294587 (E_RNA) where: Base-Base interactions energy: -108.464 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.136 local terms energy: -75.694457 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -169.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.816355 (E_RNA) where: Base-Base interactions energy: -107.435 where: short stacking energy: -59.016 Base-Backbone interact. energy: 2.464 local terms energy: -64.846230 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -8.619 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -98.945017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.945017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.945017 (E_RNA) where: Base-Base interactions energy: -36.339 where: short stacking energy: -26.265 Base-Backbone interact. energy: -0.773 local terms energy: -61.832210 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -94.232589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.232589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.232589 (E_RNA) where: Base-Base interactions energy: -29.671 where: short stacking energy: -25.935 Base-Backbone interact. energy: -0.137 local terms energy: -64.425432 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -96.446936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.446936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.446936 (E_RNA) where: Base-Base interactions energy: -35.509 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.154 local terms energy: -60.784492 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -96.542273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.542273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.542273 (E_RNA) where: Base-Base interactions energy: -39.285 where: short stacking energy: -38.692 Base-Backbone interact. energy: -0.184 local terms energy: -57.072813 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -8.051 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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -261.607523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.607523 (E_RNA) where: Base-Base interactions energy: -171.899 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.056 local terms energy: -89.652994 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -20.908 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -265.971708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.971708 (E_RNA) where: Base-Base interactions energy: -171.494 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.420 local terms energy: -94.057892 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -239.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.441315 (E_RNA) where: Base-Base interactions energy: -151.536 where: short stacking energy: -67.418 Base-Backbone interact. energy: 0.490 local terms energy: -88.395586 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -221.885159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.885159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.885159 (E_RNA) where: Base-Base interactions energy: -148.289 where: short stacking energy: -61.483 Base-Backbone interact. energy: -0.208 local terms energy: -73.387819 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -17.366 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -164.594503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.594503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.594503 (E_RNA) where: Base-Base interactions energy: -97.793 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.108 local terms energy: -66.692585 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -183.275694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.275694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.275694 (E_RNA) where: Base-Base interactions energy: -103.426 where: short stacking energy: -59.054 Base-Backbone interact. energy: -0.137 local terms energy: -79.712989 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -104.137486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.137486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137486 (E_RNA) where: Base-Base interactions energy: -47.193 where: short stacking energy: -42.347 Base-Backbone interact. energy: -0.107 local terms energy: -56.837049 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -7.130 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -99.579981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.579981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.579981 (E_RNA) where: Base-Base interactions energy: -30.239 where: short stacking energy: -30.239 Base-Backbone interact. energy: 0.607 local terms energy: -69.948265 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -91.115285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.115285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.115285 (E_RNA) where: Base-Base interactions energy: -36.119 where: short stacking energy: -33.395 Base-Backbone interact. energy: -0.081 local terms energy: -54.914377 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -13.120 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -85.348059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.348059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.348059 (E_RNA) where: Base-Base interactions energy: -28.301 where: short stacking energy: -25.675 Base-Backbone interact. energy: 1.313 local terms energy: -58.360027 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -10.696 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -259.921243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.921243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.921243 (E_RNA) where: Base-Base interactions energy: -170.159 where: short stacking energy: -81.828 Base-Backbone interact. energy: 0.415 local terms energy: -90.177139 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -264.302337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.302337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.302337 (E_RNA) where: Base-Base interactions energy: -165.183 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.032 local terms energy: -99.087507 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -27.058 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -236.793960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.793960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.793960 (E_RNA) where: Base-Base interactions energy: -151.004 where: short stacking energy: -64.503 Base-Backbone interact. energy: -0.842 local terms energy: -84.947233 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -222.849941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.849941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.849941 (E_RNA) where: Base-Base interactions energy: -145.011 where: short stacking energy: -58.125 Base-Backbone interact. energy: -0.291 local terms energy: -77.547889 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -171.891343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.891343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.891343 (E_RNA) where: Base-Base interactions energy: -102.326 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.217 local terms energy: -69.348116 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -169.943536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.943536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.943536 (E_RNA) where: Base-Base interactions energy: -99.222 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.108 local terms energy: -70.614287 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -108.439138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.439138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.439138 (E_RNA) where: Base-Base interactions energy: -57.459 where: short stacking energy: -38.907 Base-Backbone interact. energy: -0.243 local terms energy: -50.736997 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: 2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -96.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.716342 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -35.736 Base-Backbone interact. energy: -0.114 local terms energy: -58.886385 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -4.850 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -94.481823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.481823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.481823 (E_RNA) where: Base-Base interactions energy: -31.544 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.040 local terms energy: -62.897732 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -85.529372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.529372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.529372 (E_RNA) where: Base-Base interactions energy: -21.860 where: short stacking energy: -21.860 Base-Backbone interact. energy: -0.313 local terms energy: -63.355691 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -5.208 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -267.181002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.181002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.181002 (E_RNA) where: Base-Base interactions energy: -167.791 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.413 local terms energy: -98.977332 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -243.556466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.556466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.556466 (E_RNA) where: Base-Base interactions energy: -152.347 where: short stacking energy: -79.108 Base-Backbone interact. energy: -0.357 local terms energy: -90.851753 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -239.494417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.494417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.494417 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -62.040 Base-Backbone interact. energy: -0.245 local terms energy: -78.370768 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -16.730 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -225.604917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.604917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.604917 (E_RNA) where: Base-Base interactions energy: -138.013 where: short stacking energy: -62.294 Base-Backbone interact. energy: -0.045 local terms energy: -87.546856 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -166.873949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.873949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.873949 (E_RNA) where: Base-Base interactions energy: -95.495 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.233 local terms energy: -71.145934 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -166.585512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.585512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.585512 (E_RNA) where: Base-Base interactions energy: -91.510 where: short stacking energy: -51.969 Base-Backbone interact. energy: -0.179 local terms energy: -74.896069 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -112.394451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.394451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.394451 (E_RNA) where: Base-Base interactions energy: -47.522 where: short stacking energy: -35.304 Base-Backbone interact. energy: -0.870 local terms energy: -64.002829 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -128.331455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.331455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.331455 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -45.992 Base-Backbone interact. energy: -0.033 local terms energy: -58.225326 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -85.537439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.537439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.537439 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.068 local terms energy: -56.327273 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -83.327836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.327836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.327836 (E_RNA) where: Base-Base interactions energy: -33.609 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.092 local terms energy: -49.626940 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -1.503 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -279.393868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.393868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.393868 (E_RNA) where: Base-Base interactions energy: -184.403 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.190 local terms energy: -94.800572 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -257.277153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.277153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.277153 (E_RNA) where: Base-Base interactions energy: -162.936 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.061 local terms energy: -94.280411 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -234.306461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306461 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -65.257 Base-Backbone interact. energy: -0.185 local terms energy: -82.571607 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -206.856161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.856161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.856161 (E_RNA) where: Base-Base interactions energy: -141.647 where: short stacking energy: -59.388 Base-Backbone interact. energy: -0.212 local terms energy: -64.997616 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -173.408862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.408862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.408862 (E_RNA) where: Base-Base interactions energy: -96.822 where: short stacking energy: -51.811 Base-Backbone interact. energy: -0.451 local terms energy: -76.136065 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -9.774 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -158.765277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.765277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.765277 (E_RNA) where: Base-Base interactions energy: -91.155 where: short stacking energy: -48.261 Base-Backbone interact. energy: -1.017 local terms energy: -66.593351 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -116.820208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.820208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.820208 (E_RNA) where: Base-Base interactions energy: -58.045 where: short stacking energy: -32.232 Base-Backbone interact. energy: -0.379 local terms energy: -58.396893 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -105.344060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.344060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.344060 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -43.433 Base-Backbone interact. energy: -0.133 local terms energy: -61.478001 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -9.177 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -91.893251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.893251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.893251 (E_RNA) where: Base-Base interactions energy: -34.783 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.199 local terms energy: -56.911501 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -86.468499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.468499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.468499 (E_RNA) where: Base-Base interactions energy: -28.344 where: short stacking energy: -27.465 Base-Backbone interact. energy: 0.466 local terms energy: -58.590351 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -267.147803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.147803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.147803 (E_RNA) where: Base-Base interactions energy: -169.812 where: short stacking energy: -87.433 Base-Backbone interact. energy: -0.790 local terms energy: -96.545697 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -257.598133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.598133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.598133 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.766 local terms energy: -95.992673 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -230.285559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.285559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.285559 (E_RNA) where: Base-Base interactions energy: -151.107 where: short stacking energy: -59.732 Base-Backbone interact. energy: 1.401 local terms energy: -80.580462 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -211.855133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.855133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.855133 (E_RNA) where: Base-Base interactions energy: -137.116 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.289 local terms energy: -74.449524 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -185.803279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.803279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.803279 (E_RNA) where: Base-Base interactions energy: -104.875 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.071 local terms energy: -80.857054 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -176.821642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.821642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.821642 (E_RNA) where: Base-Base interactions energy: -96.719 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.204 local terms energy: -79.898351 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -15.269 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -125.476958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.476958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.476958 (E_RNA) where: Base-Base interactions energy: -61.647 where: short stacking energy: -33.571 Base-Backbone interact. energy: -0.033 local terms energy: -63.797074 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -97.210264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.210264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.210264 (E_RNA) where: Base-Base interactions energy: -29.237 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.026 local terms energy: -67.947791 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -88.714581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.714581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.714581 (E_RNA) where: Base-Base interactions energy: -34.821 where: short stacking energy: -25.579 Base-Backbone interact. energy: -1.051 local terms energy: -52.843161 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -81.679318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.679318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.679318 (E_RNA) where: Base-Base interactions energy: -23.182 where: short stacking energy: -14.081 Base-Backbone interact. energy: -0.173 local terms energy: -58.323648 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -261.891298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.891298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.891298 (E_RNA) where: Base-Base interactions energy: -172.213 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.534 local terms energy: -89.144556 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -259.214332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.214332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.214332 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.004 local terms energy: -89.809533 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -226.399423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.399423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.399423 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.055 local terms energy: -85.058232 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -17.582 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -221.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.934522 (E_RNA) where: Base-Base interactions energy: -141.274 where: short stacking energy: -62.059 Base-Backbone interact. energy: -0.036 local terms energy: -80.624276 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -185.028028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.028028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.028028 (E_RNA) where: Base-Base interactions energy: -111.435 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.077 local terms energy: -73.515481 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -191.502396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.502396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.502396 (E_RNA) where: Base-Base interactions energy: -112.457 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.007 local terms energy: -79.037991 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -16.789 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -104.846771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.846771 (E_RNA) where: Base-Base interactions energy: -44.399 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.153 local terms energy: -60.294514 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -96.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.443533 (E_RNA) where: Base-Base interactions energy: -38.924 where: short stacking energy: -37.731 Base-Backbone interact. energy: 2.100 local terms energy: -59.619221 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -13.529 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -92.588846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.588846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.588846 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -31.300 Base-Backbone interact. energy: -0.067 local terms energy: -53.662765 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -90.983252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.983252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.983252 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -29.672 Base-Backbone interact. energy: 0.744 local terms energy: -55.041752 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -0.096 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -264.829486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.829486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.829486 (E_RNA) where: Base-Base interactions energy: -169.498 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.121 local terms energy: -95.209789 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.815 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -251.280905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.280905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.280905 (E_RNA) where: Base-Base interactions energy: -169.809 where: short stacking energy: -77.174 Base-Backbone interact. energy: -0.006 local terms energy: -81.466284 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -232.494651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.494651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.494651 (E_RNA) where: Base-Base interactions energy: -146.953 where: short stacking energy: -65.231 Base-Backbone interact. energy: -0.105 local terms energy: -85.437469 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -20.806 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: 246 Temperature: 1.050000 Total energy: -223.850334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.850334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.850334 (E_RNA) where: Base-Base interactions energy: -141.569 where: short stacking energy: -55.899 Base-Backbone interact. energy: -0.295 local terms energy: -81.986533 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -179.352323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.352323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.352323 (E_RNA) where: Base-Base interactions energy: -112.257 where: short stacking energy: -54.250 Base-Backbone interact. energy: 0.280 local terms energy: -67.374884 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -177.568395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.568395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.568395 (E_RNA) where: Base-Base interactions energy: -104.386 where: short stacking energy: -40.522 Base-Backbone interact. energy: -1.625 local terms energy: -71.557630 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -15.804 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -101.455423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.455423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.455423 (E_RNA) where: Base-Base interactions energy: -41.294 where: short stacking energy: -36.067 Base-Backbone interact. energy: 0.649 local terms energy: -60.810798 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -8.897 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -129.726596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.726596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.726596 (E_RNA) where: Base-Base interactions energy: -64.682 where: short stacking energy: -36.226 Base-Backbone interact. energy: -0.229 local terms energy: -64.815128 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -9.075 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -81.142384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.142384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.142384 (E_RNA) where: Base-Base interactions energy: -26.085 where: short stacking energy: -21.871 Base-Backbone interact. energy: -0.159 local terms energy: -54.897890 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: 1.835 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -96.871497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.871497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.871497 (E_RNA) where: Base-Base interactions energy: -48.694 where: short stacking energy: -30.529 Base-Backbone interact. energy: 1.666 local terms energy: -49.843326 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -261.460550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.460550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.460550 (E_RNA) where: Base-Base interactions energy: -169.109 where: short stacking energy: -83.326 Base-Backbone interact. energy: -0.330 local terms energy: -92.020690 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -24.161 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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -235.172520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.172520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.172520 (E_RNA) where: Base-Base interactions energy: -144.909 where: short stacking energy: -78.596 Base-Backbone interact. energy: -0.214 local terms energy: -90.049480 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -235.335766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.335766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.335766 (E_RNA) where: Base-Base interactions energy: -163.299 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.195 local terms energy: -71.841281 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -221.196243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.196243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.196243 (E_RNA) where: Base-Base interactions energy: -139.331 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.078 local terms energy: -81.787758 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -189.566496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.566496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.566496 (E_RNA) where: Base-Base interactions energy: -117.148 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.662 local terms energy: -71.756807 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -9.090 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -179.263749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.263749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.263749 (E_RNA) where: Base-Base interactions energy: -105.137 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.196 local terms energy: -73.931434 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -19.418 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: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -114.599692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.599692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.599692 (E_RNA) where: Base-Base interactions energy: -46.237 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.570 local terms energy: -67.793162 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -118.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.884505 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -34.515 Base-Backbone interact. energy: -0.137 local terms energy: -56.355160 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -0.260 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -84.392713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.392713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.392713 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.519 local terms energy: -50.895803 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -5.287 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -94.107585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.107585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.107585 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -19.029 Base-Backbone interact. energy: -0.495 local terms energy: -59.395351 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -268.496069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.496069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.496069 (E_RNA) where: Base-Base interactions energy: -179.323 where: short stacking energy: -79.578 Base-Backbone interact. energy: 0.115 local terms energy: -89.288698 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -13.204 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -245.094485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.094485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.094485 (E_RNA) where: Base-Base interactions energy: -158.497 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.030 local terms energy: -86.567108 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -236.974606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.974606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.974606 (E_RNA) where: Base-Base interactions energy: -156.887 where: short stacking energy: -61.855 Base-Backbone interact. energy: -0.520 local terms energy: -79.567118 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -224.429892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.429892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.429892 (E_RNA) where: Base-Base interactions energy: -152.589 where: short stacking energy: -48.966 Base-Backbone interact. energy: 0.053 local terms energy: -71.893484 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -206.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.921251 (E_RNA) where: Base-Base interactions energy: -129.927 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.073 local terms energy: -76.921124 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -182.347824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.347824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.347824 (E_RNA) where: Base-Base interactions energy: -109.740 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.117 local terms energy: -72.490882 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -105.413877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.413877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.413877 (E_RNA) where: Base-Base interactions energy: -40.307 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.147 local terms energy: -64.959899 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.777 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: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -104.562641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.562641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.562641 (E_RNA) where: Base-Base interactions energy: -43.959 where: short stacking energy: -18.842 Base-Backbone interact. energy: -0.997 local terms energy: -59.607282 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -87.960707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.960707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.960707 (E_RNA) where: Base-Base interactions energy: -28.487 where: short stacking energy: -28.487 Base-Backbone interact. energy: -0.068 local terms energy: -59.406341 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -83.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.800021 (E_RNA) where: Base-Base interactions energy: -26.321 where: short stacking energy: -11.545 Base-Backbone interact. energy: -1.321 local terms energy: -56.158610 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -260.029445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.029445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.029445 (E_RNA) where: Base-Base interactions energy: -167.267 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.002 local terms energy: -92.760325 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -24.666 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -244.116788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.116788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.116788 (E_RNA) where: Base-Base interactions energy: -160.279 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.283 local terms energy: -83.554574 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -23.450 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -236.556236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.556236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.556236 (E_RNA) where: Base-Base interactions energy: -149.301 where: short stacking energy: -66.947 Base-Backbone interact. energy: -0.061 local terms energy: -87.194349 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -20.276 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -221.601707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.601707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.601707 (E_RNA) where: Base-Base interactions energy: -150.947 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.184 local terms energy: -70.470346 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -202.542843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.542843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.542843 (E_RNA) where: Base-Base interactions energy: -131.364 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.411 local terms energy: -70.767673 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -12.096 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -166.925312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.925312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.925312 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -46.291 Base-Backbone interact. energy: -0.364 local terms energy: -63.619590 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -103.221269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.221269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.221269 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -39.713 Base-Backbone interact. energy: -0.708 local terms energy: -61.904531 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -5.085 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: 249 Temperature: 1.250000 Total energy: -107.420387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.420387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.420387 (E_RNA) where: Base-Base interactions energy: -41.715 where: short stacking energy: -37.789 Base-Backbone interact. energy: -0.116 local terms energy: -65.589614 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -91.212797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.212797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.212797 (E_RNA) where: Base-Base interactions energy: -33.967 where: short stacking energy: -29.256 Base-Backbone interact. energy: -0.031 local terms energy: -57.214816 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -93.588202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.588202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.588202 (E_RNA) where: Base-Base interactions energy: -33.518 where: short stacking energy: -20.367 Base-Backbone interact. energy: -0.236 local terms energy: -59.834181 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -262.626929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.626929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.626929 (E_RNA) where: Base-Base interactions energy: -169.693 where: short stacking energy: -73.828 Base-Backbone interact. energy: -1.017 local terms energy: -91.916198 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -240.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.044268 (E_RNA) where: Base-Base interactions energy: -158.592 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.324 local terms energy: -81.128227 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -233.291681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291681 (E_RNA) where: Base-Base interactions energy: -154.572 where: short stacking energy: -64.112 Base-Backbone interact. energy: 0.469 local terms energy: -79.189280 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -187.766737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.766737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.766737 (E_RNA) where: Base-Base interactions energy: -113.386 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.234 local terms energy: -74.146872 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -130.770092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.770092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.770092 (E_RNA) where: Base-Base interactions energy: -59.804 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.031 local terms energy: -70.934725 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -8.905 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -183.626166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.626166 (E_RNA) where: Base-Base interactions energy: -109.148 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.358 local terms energy: -74.119598 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -93.959589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.959589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.959589 (E_RNA) where: Base-Base interactions energy: -40.184 where: short stacking energy: -27.623 Base-Backbone interact. energy: -0.649 local terms energy: -53.126262 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -89.964210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.964210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.964210 (E_RNA) where: Base-Base interactions energy: -34.622 where: short stacking energy: -33.180 Base-Backbone interact. energy: 0.862 local terms energy: -56.204437 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -10.205 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -86.565278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.565278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.565278 (E_RNA) where: Base-Base interactions energy: -48.413 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.383 local terms energy: -37.769587 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: 4.486 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -83.771014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771014 (E_RNA) where: Base-Base interactions energy: -25.805 where: short stacking energy: -19.178 Base-Backbone interact. energy: 0.568 local terms energy: -58.533802 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -259.958558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.958558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.958558 (E_RNA) where: Base-Base interactions energy: -169.789 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.234 local terms energy: -89.934983 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -239.656977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.656977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.656977 (E_RNA) where: Base-Base interactions energy: -161.563 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.249 local terms energy: -77.844758 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -244.652470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.652470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.652470 (E_RNA) where: Base-Base interactions energy: -164.751 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.449 local terms energy: -79.452797 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -217.641766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.641766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.641766 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -55.910 Base-Backbone interact. energy: -0.055 local terms energy: -77.091348 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -18.398 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -100.207321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.207321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.207321 (E_RNA) where: Base-Base interactions energy: -39.132 where: short stacking energy: -39.132 Base-Backbone interact. energy: -0.125 local terms energy: -60.949836 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -181.859099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.859099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.859099 (E_RNA) where: Base-Base interactions energy: -108.629 where: short stacking energy: -51.533 Base-Backbone interact. energy: -0.134 local terms energy: -73.096762 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -105.031569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.031569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031569 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -42.322 Base-Backbone interact. energy: 0.564 local terms energy: -61.408139 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -4.802 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -92.902095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.902095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.902095 (E_RNA) where: Base-Base interactions energy: -33.627 where: short stacking energy: -28.939 Base-Backbone interact. energy: 1.698 local terms energy: -60.973104 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -92.583836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.583836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.583836 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -29.438 Base-Backbone interact. energy: -0.253 local terms energy: -57.522650 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -91.093715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.093715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.093715 (E_RNA) where: Base-Base interactions energy: -28.068 where: short stacking energy: -22.016 Base-Backbone interact. energy: -0.035 local terms energy: -62.990734 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -0.541 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -258.123270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.123270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.123270 (E_RNA) where: Base-Base interactions energy: -162.955 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.331 local terms energy: -94.837481 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -235.994766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.994766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.994766 (E_RNA) where: Base-Base interactions energy: -156.905 where: short stacking energy: -63.306 Base-Backbone interact. energy: -0.401 local terms energy: -78.688461 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -16.865 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -245.768511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.768511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.768511 (E_RNA) where: Base-Base interactions energy: -155.106 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.058 local terms energy: -90.604793 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -210.757771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.757771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.757771 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.491 local terms energy: -76.750495 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -171.471313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.471313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.471313 (E_RNA) where: Base-Base interactions energy: -95.759 where: short stacking energy: -56.654 Base-Backbone interact. energy: -1.380 local terms energy: -74.332902 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -109.065666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.065666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.065666 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.410 local terms energy: -70.065622 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -5.482 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -102.904542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.904542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.904542 (E_RNA) where: Base-Base interactions energy: -34.228 where: short stacking energy: -34.228 Base-Backbone interact. energy: -0.077 local terms energy: -68.600247 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -94.262695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.262695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.262695 (E_RNA) where: Base-Base interactions energy: -35.074 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.057 local terms energy: -59.131441 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -108.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.194985 (E_RNA) where: Base-Base interactions energy: -55.444 where: short stacking energy: -22.896 Base-Backbone interact. energy: -0.450 local terms energy: -52.300916 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -2.662 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -84.439198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.439198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.439198 (E_RNA) where: Base-Base interactions energy: -24.006 where: short stacking energy: -22.783 Base-Backbone interact. energy: -0.242 local terms energy: -60.190898 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -264.145506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.145506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.145506 (E_RNA) where: Base-Base interactions energy: -169.457 where: short stacking energy: -83.098 Base-Backbone interact. energy: -0.052 local terms energy: -94.636348 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -255.071397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.071397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.071397 (E_RNA) where: Base-Base interactions energy: -165.781 where: short stacking energy: -70.326 Base-Backbone interact. energy: -0.013 local terms energy: -89.277590 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -243.255903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.255903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.255903 (E_RNA) where: Base-Base interactions energy: -153.870 where: short stacking energy: -73.269 Base-Backbone interact. energy: -0.293 local terms energy: -89.092415 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -221.433549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.433549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.433549 (E_RNA) where: Base-Base interactions energy: -138.755 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.117 local terms energy: -82.561895 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -192.686556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.686556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.686556 (E_RNA) where: Base-Base interactions energy: -116.316 where: short stacking energy: -60.242 Base-Backbone interact. energy: 0.110 local terms energy: -76.480589 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -7.413 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -114.044095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.044095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.044095 (E_RNA) where: Base-Base interactions energy: -49.862 where: short stacking energy: -44.508 Base-Backbone interact. energy: -0.508 local terms energy: -63.673439 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -10.630 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -112.571308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.571308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.571308 (E_RNA) where: Base-Base interactions energy: -57.249 where: short stacking energy: -32.626 Base-Backbone interact. energy: -0.218 local terms energy: -55.104151 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -0.617 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -137.749179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.749179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.749179 (E_RNA) where: Base-Base interactions energy: -70.010 where: short stacking energy: -38.372 Base-Backbone interact. energy: 0.311 local terms energy: -68.050907 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -6.441 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -88.259356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.259356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259356 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -31.234 Base-Backbone interact. energy: -0.112 local terms energy: -56.486955 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -84.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.715187 (E_RNA) where: Base-Base interactions energy: -26.569 where: short stacking energy: -26.569 Base-Backbone interact. energy: -0.133 local terms energy: -58.013245 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -253.963311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.963311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.963311 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.007 local terms energy: -85.058054 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -18.993 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -256.472077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.472077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.472077 (E_RNA) where: Base-Base interactions energy: -166.256 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.240 local terms energy: -89.975338 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -248.660162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.660162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.660162 (E_RNA) where: Base-Base interactions energy: -157.292 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.014 local terms energy: -91.354119 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -217.699633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.699633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.699633 (E_RNA) where: Base-Base interactions energy: -138.679 where: short stacking energy: -61.517 Base-Backbone interact. energy: -0.865 local terms energy: -78.155895 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -183.818273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.818273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.818273 (E_RNA) where: Base-Base interactions energy: -102.851 where: short stacking energy: -59.366 Base-Backbone interact. energy: -1.702 local terms energy: -79.265275 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -20.148 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: 254 Temperature: 1.150000 Total energy: -103.943966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943966 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.235 local terms energy: -66.613475 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -112.056861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.056861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.056861 (E_RNA) where: Base-Base interactions energy: -46.338 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.409 local terms energy: -65.310274 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -5.089 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -137.361683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.361683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.361683 (E_RNA) where: Base-Base interactions energy: -65.737 where: short stacking energy: -36.313 Base-Backbone interact. energy: -0.132 local terms energy: -71.492991 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -86.095129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.095129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.095129 (E_RNA) where: Base-Base interactions energy: -31.090 where: short stacking energy: -27.563 Base-Backbone interact. energy: -0.331 local terms energy: -54.674295 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -6.329 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -82.144096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.144096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.144096 (E_RNA) where: Base-Base interactions energy: -23.494 where: short stacking energy: -22.880 Base-Backbone interact. energy: -0.014 local terms energy: -58.635666 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -8.691 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -256.885938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.885938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.885938 (E_RNA) where: Base-Base interactions energy: -168.521 where: short stacking energy: -74.373 Base-Backbone interact. energy: 0.570 local terms energy: -88.934030 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -255.968580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.968580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.968580 (E_RNA) where: Base-Base interactions energy: -167.941 where: short stacking energy: -83.352 Base-Backbone interact. energy: -0.001 local terms energy: -88.026436 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -23.937 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -241.618554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.618554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.618554 (E_RNA) where: Base-Base interactions energy: -161.865 where: short stacking energy: -74.311 Base-Backbone interact. energy: -0.084 local terms energy: -79.669627 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -9.557 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -228.150911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150911 (E_RNA) where: Base-Base interactions energy: -143.694 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.335 local terms energy: -84.121560 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -9.836 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -171.679281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.679281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.679281 (E_RNA) where: Base-Base interactions energy: -94.218 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.097 local terms energy: -77.364461 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -122.112039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.112039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.112039 (E_RNA) where: Base-Base interactions energy: -59.933 where: short stacking energy: -40.024 Base-Backbone interact. energy: -0.639 local terms energy: -61.540402 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -94.388549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.388549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.388549 (E_RNA) where: Base-Base interactions energy: -32.786 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.026 local terms energy: -61.575642 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -93.775821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.775821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775821 (E_RNA) where: Base-Base interactions energy: -30.674 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.455 local terms energy: -62.647035 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -90.240030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.240030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.240030 (E_RNA) where: Base-Base interactions energy: -27.144 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.125 local terms energy: -62.971199 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -89.669345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.669345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.669345 (E_RNA) where: Base-Base interactions energy: -43.038 where: short stacking energy: -19.203 Base-Backbone interact. energy: -0.302 local terms energy: -46.328591 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: 6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -251.250852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.250852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.250852 (E_RNA) where: Base-Base interactions energy: -160.473 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.506 local terms energy: -90.271647 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -23.911 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -253.236078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.236078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.236078 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.098 local terms energy: -89.187548 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -230.652376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.652376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.652376 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.226 local terms energy: -73.571995 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.955 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -248.059328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.059328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.059328 (E_RNA) where: Base-Base interactions energy: -155.375 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.141 local terms energy: -92.543090 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -146.689402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.689402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.689402 (E_RNA) where: Base-Base interactions energy: -77.122 where: short stacking energy: -47.992 Base-Backbone interact. energy: -0.571 local terms energy: -68.995647 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -11.302 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -179.046199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.046199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.046199 (E_RNA) where: Base-Base interactions energy: -113.224 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.234 local terms energy: -65.588125 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -104.683284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.683284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.683284 (E_RNA) where: Base-Base interactions energy: -41.476 where: short stacking energy: -30.719 Base-Backbone interact. energy: -0.053 local terms energy: -63.153921 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -99.655899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.655899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.655899 (E_RNA) where: Base-Base interactions energy: -42.463 where: short stacking energy: -33.739 Base-Backbone interact. energy: -0.207 local terms energy: -56.985915 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -84.466709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.466709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.466709 (E_RNA) where: Base-Base interactions energy: -24.685 where: short stacking energy: -24.685 Base-Backbone interact. energy: -0.778 local terms energy: -59.004467 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -85.984122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.984122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.984122 (E_RNA) where: Base-Base interactions energy: -29.303 where: short stacking energy: -28.317 Base-Backbone interact. energy: 2.336 local terms energy: -59.016568 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: 3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -245.930703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.930703 (E_RNA) where: Base-Base interactions energy: -162.109 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.042 local terms energy: -83.779727 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -244.059844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.059844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.059844 (E_RNA) where: Base-Base interactions energy: -159.215 where: short stacking energy: -77.487 Base-Backbone interact. energy: -0.575 local terms energy: -84.269942 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -253.556527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.556527 (E_RNA) where: Base-Base interactions energy: -171.378 where: short stacking energy: -70.276 Base-Backbone interact. energy: -0.285 local terms energy: -81.894319 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -24.729 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: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -255.530773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.530773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.530773 (E_RNA) where: Base-Base interactions energy: -166.275 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.028 local terms energy: -89.227097 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -136.514638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.514638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.514638 (E_RNA) where: Base-Base interactions energy: -82.466 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.017 local terms energy: -54.031264 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -11.769 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -175.848873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.848873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.848873 (E_RNA) where: Base-Base interactions energy: -110.477 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.411 local terms energy: -64.961075 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -109.175378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175378 (E_RNA) where: Base-Base interactions energy: -49.643 where: short stacking energy: -20.631 Base-Backbone interact. energy: -0.156 local terms energy: -59.376883 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -9.962 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -80.988760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.988760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.988760 (E_RNA) where: Base-Base interactions energy: -28.905 where: short stacking energy: -12.758 Base-Backbone interact. energy: -1.045 local terms energy: -51.038990 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: 8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -92.459336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.459336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.459336 (E_RNA) where: Base-Base interactions energy: -30.716 where: short stacking energy: -26.041 Base-Backbone interact. energy: 0.287 local terms energy: -62.030511 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -76.343583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.343583 (E_RNA) where: Base-Base interactions energy: -30.226 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.935 local terms energy: -45.182212 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: 9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -245.583580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.583580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.583580 (E_RNA) where: Base-Base interactions energy: -156.807 where: short stacking energy: -71.373 Base-Backbone interact. energy: 1.244 local terms energy: -90.020284 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -18.386 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -248.446800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.446800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.446800 (E_RNA) where: Base-Base interactions energy: -166.345 where: short stacking energy: -72.063 Base-Backbone interact. energy: -0.009 local terms energy: -82.092369 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -250.792231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.792231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.792231 (E_RNA) where: Base-Base interactions energy: -161.596 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.258 local terms energy: -88.938600 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -23.572 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -233.751856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.751856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.751856 (E_RNA) where: Base-Base interactions energy: -143.698 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.299 local terms energy: -89.754801 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -24.363 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -190.971148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.971148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.971148 (E_RNA) where: Base-Base interactions energy: -111.917 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.114 local terms energy: -78.940377 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -131.397792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.397792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.397792 (E_RNA) where: Base-Base interactions energy: -73.442 where: short stacking energy: -47.663 Base-Backbone interact. energy: -0.177 local terms energy: -57.779096 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -93.494236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.494236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.494236 (E_RNA) where: Base-Base interactions energy: -35.852 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.145 local terms energy: -57.496373 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -6.658 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -144.247641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.247641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.247641 (E_RNA) where: Base-Base interactions energy: -82.709 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.079 local terms energy: -61.459286 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -96.843964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.843964 (E_RNA) where: Base-Base interactions energy: -57.980 where: short stacking energy: -26.782 Base-Backbone interact. energy: 0.240 local terms energy: -39.103760 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: 2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -81.577261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.577261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.577261 (E_RNA) where: Base-Base interactions energy: -36.095 where: short stacking energy: -21.823 Base-Backbone interact. energy: -0.211 local terms energy: -45.270354 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -240.967027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.967027 (E_RNA) where: Base-Base interactions energy: -152.000 where: short stacking energy: -65.880 Base-Backbone interact. energy: -1.074 local terms energy: -87.893033 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -262.626779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.626779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.626779 (E_RNA) where: Base-Base interactions energy: -172.903 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.003 local terms energy: -89.721463 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -226.145803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.145803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.145803 (E_RNA) where: Base-Base interactions energy: -151.082 where: short stacking energy: -63.674 Base-Backbone interact. energy: -0.016 local terms energy: -75.048271 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -242.158325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.158325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158325 (E_RNA) where: Base-Base interactions energy: -157.617 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.001 local terms energy: -84.539490 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -189.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.919939 (E_RNA) where: Base-Base interactions energy: -108.738 where: short stacking energy: -56.320 Base-Backbone interact. energy: -2.019 local terms energy: -79.163078 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -97.617670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.617670 (E_RNA) where: Base-Base interactions energy: -34.921 where: short stacking energy: -34.921 Base-Backbone interact. energy: -0.132 local terms energy: -62.564996 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -136.011687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.011687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.011687 (E_RNA) where: Base-Base interactions energy: -71.072 where: short stacking energy: -43.016 Base-Backbone interact. energy: -0.195 local terms energy: -64.744900 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -101.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.716802 (E_RNA) where: Base-Base interactions energy: -46.949 where: short stacking energy: -25.381 Base-Backbone interact. energy: 0.230 local terms energy: -54.998763 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -88.837436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.837436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.837436 (E_RNA) where: Base-Base interactions energy: -33.677 where: short stacking energy: -25.300 Base-Backbone interact. energy: 0.370 local terms energy: -55.530549 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -83.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.766148 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.087 local terms energy: -55.213019 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -268.555855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.555855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.555855 (E_RNA) where: Base-Base interactions energy: -172.827 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.409 local terms energy: -95.319801 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -234.031953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.031953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.031953 (E_RNA) where: Base-Base interactions energy: -149.513 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.171 local terms energy: -84.347288 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.552 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -248.157409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.157409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.157409 (E_RNA) where: Base-Base interactions energy: -161.025 where: short stacking energy: -79.159 Base-Backbone interact. energy: -0.358 local terms energy: -86.773472 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -229.463919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.463919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.463919 (E_RNA) where: Base-Base interactions energy: -146.870 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.036 local terms energy: -82.557648 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -191.429384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.429384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.429384 (E_RNA) where: Base-Base interactions energy: -118.796 where: short stacking energy: -60.762 Base-Backbone interact. energy: 0.218 local terms energy: -72.851530 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -103.052818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.052818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052818 (E_RNA) where: Base-Base interactions energy: -38.527 where: short stacking energy: -39.593 Base-Backbone interact. energy: -0.067 local terms energy: -64.459771 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -115.846887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.846887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.846887 (E_RNA) where: Base-Base interactions energy: -56.297 where: short stacking energy: -31.451 Base-Backbone interact. energy: 1.242 local terms energy: -60.791325 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -106.340191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.340191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.340191 (E_RNA) where: Base-Base interactions energy: -44.958 where: short stacking energy: -27.151 Base-Backbone interact. energy: -0.383 local terms energy: -60.999324 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -97.752877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.752877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.752877 (E_RNA) where: Base-Base interactions energy: -37.156 where: short stacking energy: -36.107 Base-Backbone interact. energy: -0.238 local terms energy: -60.359406 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -6.281 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: 260 Temperature: 1.350000 Total energy: -83.605980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.605980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.605980 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -14.730 Base-Backbone interact. energy: -0.152 local terms energy: -49.452156 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: 2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -266.297449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.297449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.297449 (E_RNA) where: Base-Base interactions energy: -173.920 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.001 local terms energy: -92.376677 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -264.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.899455 (E_RNA) where: Base-Base interactions energy: -176.984 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.095 local terms energy: -87.820336 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -23.414 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -231.072722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.072722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.072722 (E_RNA) where: Base-Base interactions energy: -146.293 where: short stacking energy: -62.787 Base-Backbone interact. energy: -1.218 local terms energy: -83.562612 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -19.232 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: 261 Temperature: 1.050000 Total energy: -194.668768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.668768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.668768 (E_RNA) where: Base-Base interactions energy: -114.722 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.001 local terms energy: -79.946155 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -18.817 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: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -228.778095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.778095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778095 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.149 local terms energy: -77.080030 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -9.194 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -125.226314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.226314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.226314 (E_RNA) where: Base-Base interactions energy: -64.330 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.217 local terms energy: -60.679232 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -12.836 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -88.007245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.007245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.007245 (E_RNA) where: Base-Base interactions energy: -34.785 where: short stacking energy: -22.077 Base-Backbone interact. energy: -0.266 local terms energy: -52.955550 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: 2.267 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -86.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.310248 (E_RNA) where: Base-Base interactions energy: -36.014 where: short stacking energy: -31.386 Base-Backbone interact. energy: -0.283 local terms energy: -50.012775 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -91.572549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.572549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.572549 (E_RNA) where: Base-Base interactions energy: -30.870 where: short stacking energy: -25.200 Base-Backbone interact. energy: 0.414 local terms energy: -61.117029 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -86.832781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.832781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.832781 (E_RNA) where: Base-Base interactions energy: -24.034 where: short stacking energy: -24.034 Base-Backbone interact. energy: -0.367 local terms energy: -62.432334 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: 1.610 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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -266.509902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.509902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.509902 (E_RNA) where: Base-Base interactions energy: -171.498 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.014 local terms energy: -94.997618 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -255.639705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.639705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.639705 (E_RNA) where: Base-Base interactions energy: -162.743 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.099 local terms energy: -92.797018 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -230.147396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.147396 (E_RNA) where: Base-Base interactions energy: -158.364 where: short stacking energy: -61.046 Base-Backbone interact. energy: 0.028 local terms energy: -71.811262 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -14.152 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: 262 Temperature: 1.050000 Total energy: -202.935391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.935391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.935391 (E_RNA) where: Base-Base interactions energy: -127.620 where: short stacking energy: -76.116 Base-Backbone interact. energy: 0.538 local terms energy: -75.853688 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -17.637 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -230.726643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.726643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.726643 (E_RNA) where: Base-Base interactions energy: -146.076 where: short stacking energy: -65.064 Base-Backbone interact. energy: -0.028 local terms energy: -84.622946 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -15.521 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: 262 Temperature: 1.150000 Total energy: -147.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.463416 (E_RNA) where: Base-Base interactions energy: -73.188 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.602 local terms energy: -73.674010 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -100.148873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.148873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.148873 (E_RNA) where: Base-Base interactions energy: -32.781 where: short stacking energy: -33.281 Base-Backbone interact. energy: -0.110 local terms energy: -67.257083 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -8.114 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -92.610330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.610330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.610330 (E_RNA) where: Base-Base interactions energy: -41.247 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.018 local terms energy: -51.346255 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -107.409072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409072 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -26.838 Base-Backbone interact. energy: 0.037 local terms energy: -62.138734 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -85.582603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.582603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.582603 (E_RNA) where: Base-Base interactions energy: -32.076 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.142 local terms energy: -53.364113 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -4.624 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -261.815297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.815297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.815297 (E_RNA) where: Base-Base interactions energy: -164.846 where: short stacking energy: -74.975 Base-Backbone interact. energy: -0.001 local terms energy: -96.968300 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -236.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.324465 (E_RNA) where: Base-Base interactions energy: -153.635 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.591 local terms energy: -82.098346 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -250.811429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.811429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.811429 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.087 local terms energy: -83.751858 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -25.348 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -215.997557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.997557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.997557 (E_RNA) where: Base-Base interactions energy: -130.257 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.871 local terms energy: -84.869533 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -20.750 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -185.195476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.195476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.195476 (E_RNA) where: Base-Base interactions energy: -105.850 where: short stacking energy: -59.992 Base-Backbone interact. energy: 0.527 local terms energy: -79.872310 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -11.268 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -130.155304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.155304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.155304 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -20.473 Base-Backbone interact. energy: -1.346 local terms energy: -64.761120 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -0.856 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -101.080092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.080092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.080092 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -25.293 Base-Backbone interact. energy: -1.124 local terms energy: -60.234288 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -91.820848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.820848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.820848 (E_RNA) where: Base-Base interactions energy: -33.232 where: short stacking energy: -33.232 Base-Backbone interact. energy: -0.169 local terms energy: -58.420393 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -87.408236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.408236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.408236 (E_RNA) where: Base-Base interactions energy: -29.713 where: short stacking energy: -26.038 Base-Backbone interact. energy: 0.545 local terms energy: -58.239679 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -3.716 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -85.996591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.996591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.996591 (E_RNA) where: Base-Base interactions energy: -25.799 where: short stacking energy: -25.027 Base-Backbone interact. energy: 0.561 local terms energy: -60.757865 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -260.263316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.263316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.263316 (E_RNA) where: Base-Base interactions energy: -169.602 where: short stacking energy: -85.746 Base-Backbone interact. energy: -0.100 local terms energy: -90.561767 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -226.764112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.764112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.764112 (E_RNA) where: Base-Base interactions energy: -149.538 where: short stacking energy: -61.452 Base-Backbone interact. energy: 0.231 local terms energy: -77.457390 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -15.844 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -253.334174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.334174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.334174 (E_RNA) where: Base-Base interactions energy: -164.828 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.412 local terms energy: -88.093704 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -23.665 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -228.804691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.804691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.804691 (E_RNA) where: Base-Base interactions energy: -146.492 where: short stacking energy: -62.485 Base-Backbone interact. energy: -1.238 local terms energy: -81.074958 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -18.129 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -189.831080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.831080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.831080 (E_RNA) where: Base-Base interactions energy: -114.327 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.180 local terms energy: -75.323806 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -112.987467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.987467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.987467 (E_RNA) where: Base-Base interactions energy: -57.487 where: short stacking energy: -21.166 Base-Backbone interact. energy: -0.198 local terms energy: -55.301936 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -104.179909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.179909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.179909 (E_RNA) where: Base-Base interactions energy: -47.907 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.321 local terms energy: -55.952288 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -99.880087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.880087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.880087 (E_RNA) where: Base-Base interactions energy: -39.100 where: short stacking energy: -39.100 Base-Backbone interact. energy: 1.377 local terms energy: -62.157636 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -3.080 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -97.874692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.874692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.874692 (E_RNA) where: Base-Base interactions energy: -33.532 where: short stacking energy: -32.517 Base-Backbone interact. energy: -0.250 local terms energy: -64.092738 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -6.320 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -83.305214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.305214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.305214 (E_RNA) where: Base-Base interactions energy: -28.416 where: short stacking energy: -26.164 Base-Backbone interact. energy: -0.051 local terms energy: -54.838649 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -260.986925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.986925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.986925 (E_RNA) where: Base-Base interactions energy: -170.807 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.195 local terms energy: -89.985849 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -257.484849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.484849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.484849 (E_RNA) where: Base-Base interactions energy: -166.208 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.016 local terms energy: -91.260324 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -235.785286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.785286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.785286 (E_RNA) where: Base-Base interactions energy: -161.173 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.312 local terms energy: -74.300394 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -215.376762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.376762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.376762 (E_RNA) where: Base-Base interactions energy: -124.677 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.124 local terms energy: -90.575646 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -176.061883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.061883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.061883 (E_RNA) where: Base-Base interactions energy: -96.352 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.270 local terms energy: -79.439755 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -112.822733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.822733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.822733 (E_RNA) where: Base-Base interactions energy: -43.023 where: short stacking energy: -32.962 Base-Backbone interact. energy: 0.031 local terms energy: -69.830649 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -99.778315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.778315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.778315 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -22.227 Base-Backbone interact. energy: 4.808 local terms energy: -55.864034 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -8.051 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -99.715152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.715152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.715152 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -23.782 Base-Backbone interact. energy: 0.119 local terms energy: -61.025874 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -96.347896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.347896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.347896 (E_RNA) where: Base-Base interactions energy: -38.611 where: short stacking energy: -35.981 Base-Backbone interact. energy: -1.350 local terms energy: -56.386771 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -92.789822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.789822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.789822 (E_RNA) where: Base-Base interactions energy: -32.106 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.191 local terms energy: -60.493264 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -7.288 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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -264.894894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.894894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894894 (E_RNA) where: Base-Base interactions energy: -166.209 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.135 local terms energy: -98.551335 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -26.873 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -260.228286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.228286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.228286 (E_RNA) where: Base-Base interactions energy: -170.243 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.003 local terms energy: -89.981627 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -23.912 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -223.380108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.380108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.380108 (E_RNA) where: Base-Base interactions energy: -141.612 where: short stacking energy: -67.403 Base-Backbone interact. energy: 2.074 local terms energy: -83.842461 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -227.288084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.288084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.288084 (E_RNA) where: Base-Base interactions energy: -146.790 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.319 local terms energy: -80.178231 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -17.504 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -185.346103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.346103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.346103 (E_RNA) where: Base-Base interactions energy: -103.661 where: short stacking energy: -56.255 Base-Backbone interact. energy: -1.588 local terms energy: -80.096657 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -13.156 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -99.513834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.513834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.513834 (E_RNA) where: Base-Base interactions energy: -31.722 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.108 local terms energy: -67.683770 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -7.378 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -105.792831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.792831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.792831 (E_RNA) where: Base-Base interactions energy: -40.311 where: short stacking energy: -34.417 Base-Backbone interact. energy: -0.576 local terms energy: -64.906106 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -112.207807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.207807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.207807 (E_RNA) where: Base-Base interactions energy: -53.322 where: short stacking energy: -30.834 Base-Backbone interact. energy: -0.059 local terms energy: -58.826755 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -102.155465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.155465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.155465 (E_RNA) where: Base-Base interactions energy: -54.302 where: short stacking energy: -31.645 Base-Backbone interact. energy: 4.949 local terms energy: -52.802860 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -80.909322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.909322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.909322 (E_RNA) where: Base-Base interactions energy: -27.285 where: short stacking energy: -17.676 Base-Backbone interact. energy: -0.279 local terms energy: -53.344743 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -266.127421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.127421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.127421 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.016 local terms energy: -84.413132 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -260.494013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.494013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.494013 (E_RNA) where: Base-Base interactions energy: -167.800 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.685 local terms energy: -92.009211 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -236.678604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.678604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.678604 (E_RNA) where: Base-Base interactions energy: -152.381 where: short stacking energy: -69.022 Base-Backbone interact. energy: 0.542 local terms energy: -84.839885 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -227.110852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.110852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.110852 (E_RNA) where: Base-Base interactions energy: -146.183 where: short stacking energy: -65.566 Base-Backbone interact. energy: -0.236 local terms energy: -80.691547 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -182.656610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.656610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.656610 (E_RNA) where: Base-Base interactions energy: -101.327 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.436 local terms energy: -80.893619 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -115.783222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.783222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.783222 (E_RNA) where: Base-Base interactions energy: -41.020 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.120 local terms energy: -74.643273 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -105.481222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.481222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.481222 (E_RNA) where: Base-Base interactions energy: -41.042 where: short stacking energy: -38.653 Base-Backbone interact. energy: 0.683 local terms energy: -65.122707 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -2.691 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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -101.613747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.613747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.613747 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.133 local terms energy: -58.986426 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -85.357544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.357544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.357544 (E_RNA) where: Base-Base interactions energy: -34.430 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.592 local terms energy: -50.335501 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -96.035009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.035009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.035009 (E_RNA) where: Base-Base interactions energy: -29.795 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.108 local terms energy: -66.132038 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -264.563646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.563646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.563646 (E_RNA) where: Base-Base interactions energy: -166.963 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.619 local terms energy: -96.981158 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -251.463303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.463303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.463303 (E_RNA) where: Base-Base interactions energy: -164.763 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.022 local terms energy: -86.678190 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -244.374824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.374824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.374824 (E_RNA) where: Base-Base interactions energy: -165.825 where: short stacking energy: -66.022 Base-Backbone interact. energy: -0.387 local terms energy: -78.162725 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -218.594240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.594240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.594240 (E_RNA) where: Base-Base interactions energy: -143.546 where: short stacking energy: -61.453 Base-Backbone interact. energy: -0.221 local terms energy: -74.827407 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -19.840 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -167.231130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.231130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.231130 (E_RNA) where: Base-Base interactions energy: -100.558 where: short stacking energy: -42.356 Base-Backbone interact. energy: -0.056 local terms energy: -66.617304 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -10.564 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -98.704405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.704405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.704405 (E_RNA) where: Base-Base interactions energy: -34.835 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.237 local terms energy: -63.632517 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -104.612114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.612114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.612114 (E_RNA) where: Base-Base interactions energy: -38.557 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.212 local terms energy: -65.843258 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -89.580272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.580272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.580272 (E_RNA) where: Base-Base interactions energy: -35.376 where: short stacking energy: -17.324 Base-Backbone interact. energy: -0.918 local terms energy: -53.286797 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: 1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -81.494341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.494341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.494341 (E_RNA) where: Base-Base interactions energy: -28.992 where: short stacking energy: -18.743 Base-Backbone interact. energy: -0.129 local terms energy: -52.372515 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -83.345327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.345327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.345327 (E_RNA) where: Base-Base interactions energy: -24.314 where: short stacking energy: -22.290 Base-Backbone interact. energy: -0.924 local terms energy: -58.106961 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -1.576 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -258.889032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.889032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.889032 (E_RNA) where: Base-Base interactions energy: -161.803 where: short stacking energy: -81.228 Base-Backbone interact. energy: -0.002 local terms energy: -97.084281 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.661 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -250.022237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.022237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.022237 (E_RNA) where: Base-Base interactions energy: -157.345 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.360 local terms energy: -92.316908 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -234.477650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.477650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.477650 (E_RNA) where: Base-Base interactions energy: -157.395 where: short stacking energy: -66.808 Base-Backbone interact. energy: 0.550 local terms energy: -77.633466 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -18.832 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -224.920445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.920445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.920445 (E_RNA) where: Base-Base interactions energy: -147.554 where: short stacking energy: -62.270 Base-Backbone interact. energy: 0.481 local terms energy: -77.846518 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -155.387013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.387013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387013 (E_RNA) where: Base-Base interactions energy: -92.321 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.207 local terms energy: -62.858691 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -6.152 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -129.037539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.037539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.037539 (E_RNA) where: Base-Base interactions energy: -73.763 where: short stacking energy: -26.165 Base-Backbone interact. energy: -0.372 local terms energy: -54.902875 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -107.301800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.301800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.301800 (E_RNA) where: Base-Base interactions energy: -43.436 where: short stacking energy: -33.138 Base-Backbone interact. energy: -0.012 local terms energy: -63.853953 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -126.208200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208200 (E_RNA) where: Base-Base interactions energy: -65.568 where: short stacking energy: -43.797 Base-Backbone interact. energy: -1.066 local terms energy: -59.573409 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -83.979330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.979330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.979330 (E_RNA) where: Base-Base interactions energy: -30.708 where: short stacking energy: -25.690 Base-Backbone interact. energy: -0.214 local terms energy: -53.057273 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -6.240 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -83.218295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.218295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.218295 (E_RNA) where: Base-Base interactions energy: -19.747 where: short stacking energy: -18.951 Base-Backbone interact. energy: -0.228 local terms energy: -63.243233 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -271.324980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.324980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.324980 (E_RNA) where: Base-Base interactions energy: -176.522 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.063 local terms energy: -94.740199 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -232.515321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.515321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.515321 (E_RNA) where: Base-Base interactions energy: -150.940 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.132 local terms energy: -81.442360 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -237.443870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.443870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.443870 (E_RNA) where: Base-Base interactions energy: -160.525 where: short stacking energy: -71.002 Base-Backbone interact. energy: -0.003 local terms energy: -76.915821 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -231.954457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.954457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.954457 (E_RNA) where: Base-Base interactions energy: -146.566 where: short stacking energy: -68.975 Base-Backbone interact. energy: -1.041 local terms energy: -84.346995 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -171.622847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.622847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.622847 (E_RNA) where: Base-Base interactions energy: -110.691 where: short stacking energy: -47.997 Base-Backbone interact. energy: 0.514 local terms energy: -61.445600 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -155.490955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.490955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.490955 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.419 local terms energy: -67.376795 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -89.417671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.417671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417671 (E_RNA) where: Base-Base interactions energy: -41.942 where: short stacking energy: -18.696 Base-Backbone interact. energy: -0.862 local terms energy: -46.613142 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -1.109 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -83.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.232413 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -21.738 Base-Backbone interact. energy: -0.129 local terms energy: -43.873754 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -85.878323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.878323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.878323 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -20.739 Base-Backbone interact. energy: 0.308 local terms energy: -47.071678 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -8.666 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -84.204399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.204399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.204399 (E_RNA) where: Base-Base interactions energy: -28.229 where: short stacking energy: -28.229 Base-Backbone interact. energy: 0.728 local terms energy: -56.703592 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -256.229854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.229854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.229854 (E_RNA) where: Base-Base interactions energy: -168.649 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.261 local terms energy: -87.320591 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -247.363785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363785 (E_RNA) where: Base-Base interactions energy: -158.080 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.031 local terms energy: -89.252682 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -240.657981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.657981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.657981 (E_RNA) where: Base-Base interactions energy: -155.257 where: short stacking energy: -67.168 Base-Backbone interact. energy: -0.002 local terms energy: -85.398165 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -20.832 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -231.918075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.918075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.918075 (E_RNA) where: Base-Base interactions energy: -149.979 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.298 local terms energy: -81.640701 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -21.201 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -171.194496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.194496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.194496 (E_RNA) where: Base-Base interactions energy: -100.529 where: short stacking energy: -48.217 Base-Backbone interact. energy: -0.092 local terms energy: -70.572756 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -143.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.991953 (E_RNA) where: Base-Base interactions energy: -87.742 where: short stacking energy: -37.626 Base-Backbone interact. energy: 0.558 local terms energy: -56.807900 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -110.869729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.869729 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -41.535 Base-Backbone interact. energy: -0.107 local terms energy: -56.046062 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -100.370558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.370558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.370558 (E_RNA) where: Base-Base interactions energy: -44.373 where: short stacking energy: -44.373 Base-Backbone interact. energy: -0.062 local terms energy: -55.935603 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -107.731516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.731516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.731516 (E_RNA) where: Base-Base interactions energy: -50.361 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.205 local terms energy: -57.165659 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -82.552899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.552899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.552899 (E_RNA) where: Base-Base interactions energy: -30.910 where: short stacking energy: -29.775 Base-Backbone interact. energy: -0.201 local terms energy: -51.441839 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -260.614368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.614368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.614368 (E_RNA) where: Base-Base interactions energy: -169.490 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.835 local terms energy: -90.289585 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -14.618 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -258.515666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.515666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.515666 (E_RNA) where: Base-Base interactions energy: -165.468 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.073 local terms energy: -92.974352 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -243.059973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.059973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.059973 (E_RNA) where: Base-Base interactions energy: -153.543 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.009 local terms energy: -89.508454 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -25.302 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -229.879984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879984 (E_RNA) where: Base-Base interactions energy: -158.448 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.594 local terms energy: -70.838378 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -18.776 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -174.901914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.901914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.901914 (E_RNA) where: Base-Base interactions energy: -115.488 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.059 local terms energy: -59.355180 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -102.881216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.881216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.881216 (E_RNA) where: Base-Base interactions energy: -44.185 where: short stacking energy: -34.775 Base-Backbone interact. energy: -0.025 local terms energy: -58.671282 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -6.570 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: 272 Temperature: 1.200000 Total energy: -110.386543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.386543 (E_RNA) where: Base-Base interactions energy: -35.948 where: short stacking energy: -34.679 Base-Backbone interact. energy: -1.388 local terms energy: -73.049993 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -8.917 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: 272 Temperature: 1.250000 Total energy: -90.601122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.601122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.601122 (E_RNA) where: Base-Base interactions energy: -30.535 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.134 local terms energy: -59.932030 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -10.144 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -4.415 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -89.813063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.813063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.813063 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -33.158 Base-Backbone interact. energy: -0.024 local terms energy: -54.773554 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -6.564 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: 272 Temperature: 1.350000 Total energy: -83.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401038 (E_RNA) where: Base-Base interactions energy: -32.904 where: short stacking energy: -21.661 Base-Backbone interact. energy: 1.060 local terms energy: -51.556369 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: 5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -268.811643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.811643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.811643 (E_RNA) where: Base-Base interactions energy: -175.540 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.080 local terms energy: -93.192542 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -258.375469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.375469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.375469 (E_RNA) where: Base-Base interactions energy: -169.375 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.778 local terms energy: -88.221826 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -11.322 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -225.896403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.896403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.896403 (E_RNA) where: Base-Base interactions energy: -141.913 where: short stacking energy: -56.293 Base-Backbone interact. energy: -0.788 local terms energy: -83.195740 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -237.141342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.141342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.141342 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -65.986 Base-Backbone interact. energy: 1.346 local terms energy: -81.744280 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -181.993346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.993346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.993346 (E_RNA) where: Base-Base interactions energy: -116.995 where: short stacking energy: -57.512 Base-Backbone interact. energy: -0.005 local terms energy: -64.992932 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -111.392017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.392017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.392017 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -27.623 Base-Backbone interact. energy: -0.719 local terms energy: -65.745732 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -104.878535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.878535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.878535 (E_RNA) where: Base-Base interactions energy: -49.768 where: short stacking energy: -24.311 Base-Backbone interact. energy: 1.764 local terms energy: -56.874345 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: 2.821 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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -94.056038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.056038 (E_RNA) where: Base-Base interactions energy: -29.642 where: short stacking energy: -29.642 Base-Backbone interact. energy: -1.133 local terms energy: -63.280853 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -86.230979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.230979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.230979 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -21.742 Base-Backbone interact. energy: -0.360 local terms energy: -49.736245 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -79.962050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.962050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.962050 (E_RNA) where: Base-Base interactions energy: -25.529 where: short stacking energy: -23.967 Base-Backbone interact. energy: -0.213 local terms energy: -54.219874 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -3.804 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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -267.373781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.373781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.373781 (E_RNA) where: Base-Base interactions energy: -172.105 where: short stacking energy: -85.992 Base-Backbone interact. energy: -0.002 local terms energy: -95.266507 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -257.035753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035753 (E_RNA) where: Base-Base interactions energy: -170.503 where: short stacking energy: -73.675 Base-Backbone interact. energy: 0.977 local terms energy: -87.509403 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -242.487978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.487978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.487978 (E_RNA) where: Base-Base interactions energy: -162.645 where: short stacking energy: -61.709 Base-Backbone interact. energy: 0.265 local terms energy: -80.108070 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -229.158970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.158970 (E_RNA) where: Base-Base interactions energy: -138.259 where: short stacking energy: -66.971 Base-Backbone interact. energy: 0.234 local terms energy: -91.133718 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -170.222729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.222729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.222729 (E_RNA) where: Base-Base interactions energy: -97.825 where: short stacking energy: -40.971 Base-Backbone interact. energy: -1.513 local terms energy: -70.884656 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -11.467 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -99.776004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.776004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.776004 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.129 local terms energy: -62.289773 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -98.740657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.740657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.740657 (E_RNA) where: Base-Base interactions energy: -31.506 where: short stacking energy: -29.475 Base-Backbone interact. energy: -0.058 local terms energy: -67.176654 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -5.655 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -90.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.984778 (E_RNA) where: Base-Base interactions energy: -40.801 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.087 local terms energy: -50.096508 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -105.329836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.329836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.329836 (E_RNA) where: Base-Base interactions energy: -42.485 where: short stacking energy: -23.548 Base-Backbone interact. energy: -0.772 local terms energy: -62.072805 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -99.973957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.973957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973957 (E_RNA) where: Base-Base interactions energy: -28.599 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.126 local terms energy: -71.249010 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -265.441735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.441735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.441735 (E_RNA) where: Base-Base interactions energy: -177.638 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.174 local terms energy: -87.629111 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -24.831 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -262.990954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.990954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.990954 (E_RNA) where: Base-Base interactions energy: -169.478 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.629 local terms energy: -92.883458 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -232.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734584 (E_RNA) where: Base-Base interactions energy: -145.910 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.239 local terms energy: -86.585414 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -18.799 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -176.682635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.682635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.682635 (E_RNA) where: Base-Base interactions energy: -113.489 where: short stacking energy: -55.169 Base-Backbone interact. energy: 0.440 local terms energy: -63.633240 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -216.534217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.534217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.534217 (E_RNA) where: Base-Base interactions energy: -146.405 where: short stacking energy: -62.590 Base-Backbone interact. energy: -0.274 local terms energy: -69.855261 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -107.683423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.683423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.683423 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.062 local terms energy: -54.864323 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -7.307 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -104.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.901290 (E_RNA) where: Base-Base interactions energy: -41.614 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.433 local terms energy: -62.854877 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -88.347685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.347685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.347685 (E_RNA) where: Base-Base interactions energy: -27.946 where: short stacking energy: -26.719 Base-Backbone interact. energy: -0.094 local terms energy: -60.307855 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -83.145367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.145367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.145367 (E_RNA) where: Base-Base interactions energy: -27.644 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.088 local terms energy: -55.413294 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -85.144506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.144506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.144506 (E_RNA) where: Base-Base interactions energy: -20.705 where: short stacking energy: -16.471 Base-Backbone interact. energy: -0.414 local terms energy: -64.025420 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -269.262068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.262068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.262068 (E_RNA) where: Base-Base interactions energy: -178.912 where: short stacking energy: -87.536 Base-Backbone interact. energy: -0.011 local terms energy: -90.339230 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -259.665205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.665205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.665205 (E_RNA) where: Base-Base interactions energy: -162.001 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.531 local terms energy: -97.133272 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -14.451 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -230.287153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.287153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.287153 (E_RNA) where: Base-Base interactions energy: -139.418 where: short stacking energy: -69.301 Base-Backbone interact. energy: -0.155 local terms energy: -90.713474 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -187.258721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.258721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.258721 (E_RNA) where: Base-Base interactions energy: -115.404 where: short stacking energy: -60.291 Base-Backbone interact. energy: 0.591 local terms energy: -72.445496 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -219.848639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.848639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.848639 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -58.066 Base-Backbone interact. energy: 0.439 local terms energy: -80.445978 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -124.941501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.941501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.941501 (E_RNA) where: Base-Base interactions energy: -69.755 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.086 local terms energy: -55.100240 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -114.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.058333 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.196 local terms energy: -62.547181 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -104.669612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.669612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.669612 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -26.887 Base-Backbone interact. energy: -0.135 local terms energy: -58.165211 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -88.562571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.562571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.562571 (E_RNA) where: Base-Base interactions energy: -27.130 where: short stacking energy: -24.197 Base-Backbone interact. energy: -0.041 local terms energy: -61.391618 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -83.633883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.633883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.633883 (E_RNA) where: Base-Base interactions energy: -33.423 where: short stacking energy: -30.077 Base-Backbone interact. energy: -0.107 local terms energy: -50.103295 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -266.267340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.267340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.267340 (E_RNA) where: Base-Base interactions energy: -172.519 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.442 local terms energy: -93.305704 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -24.277 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -253.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.815394 (E_RNA) where: Base-Base interactions energy: -165.825 where: short stacking energy: -82.301 Base-Backbone interact. energy: -0.067 local terms energy: -87.923909 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -238.301791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.301791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.301791 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.237 local terms energy: -89.826642 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -19.205 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -199.930676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.930676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.930676 (E_RNA) where: Base-Base interactions energy: -125.178 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.941 local terms energy: -73.811505 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -179.445839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.445839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.445839 (E_RNA) where: Base-Base interactions energy: -110.852 where: short stacking energy: -46.510 Base-Backbone interact. energy: -0.118 local terms energy: -68.475653 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -8.586 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -118.387983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.387983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.387983 (E_RNA) where: Base-Base interactions energy: -47.199 where: short stacking energy: -41.955 Base-Backbone interact. energy: -1.709 local terms energy: -69.479952 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -10.156 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -100.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.466175 (E_RNA) where: Base-Base interactions energy: -32.876 where: short stacking energy: -16.349 Base-Backbone interact. energy: -0.244 local terms energy: -67.346785 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -14.351 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -91.127150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.127150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.127150 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -29.456 Base-Backbone interact. energy: 0.043 local terms energy: -54.265646 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: 1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -92.254779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.254779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.254779 (E_RNA) where: Base-Base interactions energy: -32.744 where: short stacking energy: -26.485 Base-Backbone interact. energy: -0.330 local terms energy: -59.180746 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -1.583 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -97.338180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.338180 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -21.712 Base-Backbone interact. energy: 1.461 local terms energy: -55.124104 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -263.471224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.471224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.471224 (E_RNA) where: Base-Base interactions energy: -171.624 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.076 local terms energy: -91.770984 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -248.050069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.050069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.050069 (E_RNA) where: Base-Base interactions energy: -162.625 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.917 local terms energy: -84.507999 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -19.849 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -227.894722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.894722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.894722 (E_RNA) where: Base-Base interactions energy: -141.691 where: short stacking energy: -53.601 Base-Backbone interact. energy: -0.533 local terms energy: -85.670254 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -15.321 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: 278 Temperature: 1.050000 Total energy: -187.886644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.886644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.886644 (E_RNA) where: Base-Base interactions energy: -125.763 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.310 local terms energy: -61.813344 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -2.241 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -201.526636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.526636 (E_RNA) where: Base-Base interactions energy: -122.806 where: short stacking energy: -52.037 Base-Backbone interact. energy: -0.902 local terms energy: -77.818924 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -16.856 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -135.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.802831 (E_RNA) where: Base-Base interactions energy: -69.355 where: short stacking energy: -44.145 Base-Backbone interact. energy: -0.249 local terms energy: -66.198355 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -105.827872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.827872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.827872 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -34.938 Base-Backbone interact. energy: -0.072 local terms energy: -70.433311 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -9.485 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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -118.798884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.798884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.798884 (E_RNA) where: Base-Base interactions energy: -44.924 where: short stacking energy: -40.627 Base-Backbone interact. energy: -0.097 local terms energy: -73.777839 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -14.677 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -94.978863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.978863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.978863 (E_RNA) where: Base-Base interactions energy: -35.809 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.143 local terms energy: -59.027375 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -93.278516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.278516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.278516 (E_RNA) where: Base-Base interactions energy: -27.317 where: short stacking energy: -21.364 Base-Backbone interact. energy: -0.718 local terms energy: -65.243038 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.044 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -257.448728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.448728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.448728 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -80.748 Base-Backbone interact. energy: -0.069 local terms energy: -94.138242 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -258.277394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.277394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.277394 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -76.384 Base-Backbone interact. energy: 1.183 local terms energy: -89.288229 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -25.563 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -225.947837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.947837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.947837 (E_RNA) where: Base-Base interactions energy: -136.465 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.257 local terms energy: -89.226160 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -21.690 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: 279 Temperature: 1.050000 Total energy: -202.496345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.496345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.496345 (E_RNA) where: Base-Base interactions energy: -125.304 where: short stacking energy: -54.077 Base-Backbone interact. energy: -0.629 local terms energy: -76.563405 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -176.977408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.977408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.977408 (E_RNA) where: Base-Base interactions energy: -99.629 where: short stacking energy: -48.927 Base-Backbone interact. energy: 0.667 local terms energy: -78.015377 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -122.264987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.264987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.264987 (E_RNA) where: Base-Base interactions energy: -52.186 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.169 local terms energy: -69.909836 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -10.392 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -140.848421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.848421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.848421 (E_RNA) where: Base-Base interactions energy: -86.739 where: short stacking energy: -36.980 Base-Backbone interact. energy: -0.279 local terms energy: -53.830935 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -5.115 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -82.037229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.037229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.037229 (E_RNA) where: Base-Base interactions energy: -24.005 where: short stacking energy: -17.491 Base-Backbone interact. energy: -0.569 local terms energy: -57.462618 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -77.659493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.659493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.659493 (E_RNA) where: Base-Base interactions energy: -17.154 where: short stacking energy: -17.154 Base-Backbone interact. energy: -0.667 local terms energy: -59.838677 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -82.926611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.926611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.926611 (E_RNA) where: Base-Base interactions energy: -33.201 where: short stacking energy: -15.997 Base-Backbone interact. energy: -0.969 local terms energy: -48.756792 where: bonds (distance) C4'-P energy: -3.783 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -265.490212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.490212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.490212 (E_RNA) where: Base-Base interactions energy: -171.068 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.000 local terms energy: -94.421509 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -256.718992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.718992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.718992 (E_RNA) where: Base-Base interactions energy: -171.455 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.133 local terms energy: -85.130811 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -221.981915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.981915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.981915 (E_RNA) where: Base-Base interactions energy: -146.733 where: short stacking energy: -60.841 Base-Backbone interact. energy: 1.010 local terms energy: -76.258528 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -239.358100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.358100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.358100 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.729 local terms energy: -88.887495 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.820 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -175.801805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.801805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.801805 (E_RNA) where: Base-Base interactions energy: -113.578 where: short stacking energy: -44.192 Base-Backbone interact. energy: -0.203 local terms energy: -62.020500 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -3.894 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -150.166084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.166084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.166084 (E_RNA) where: Base-Base interactions energy: -83.665 where: short stacking energy: -36.455 Base-Backbone interact. energy: 0.105 local terms energy: -66.606038 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -5.941 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -146.214316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.214316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.214316 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.068 local terms energy: -66.240828 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -113.068951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.068951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.068951 (E_RNA) where: Base-Base interactions energy: -63.073 where: short stacking energy: -38.747 Base-Backbone interact. energy: -0.526 local terms energy: -49.470520 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -95.622469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622469 (E_RNA) where: Base-Base interactions energy: -36.000 where: short stacking energy: -22.204 Base-Backbone interact. energy: -0.075 local terms energy: -59.547486 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -84.531634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.531634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.531634 (E_RNA) where: Base-Base interactions energy: -27.059 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.198 local terms energy: -57.274490 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -263.535924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.535924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.535924 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.569 local terms energy: -91.504464 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -23.264 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -259.255133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.255133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.255133 (E_RNA) where: Base-Base interactions energy: -163.129 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.001 local terms energy: -96.125257 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -223.919509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.919509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.919509 (E_RNA) where: Base-Base interactions energy: -140.756 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.204 local terms energy: -82.960029 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -222.945272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.945272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.945272 (E_RNA) where: Base-Base interactions energy: -146.762 where: short stacking energy: -59.656 Base-Backbone interact. energy: -0.482 local terms energy: -75.701384 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -17.096 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -162.745995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.745995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.745995 (E_RNA) where: Base-Base interactions energy: -101.764 where: short stacking energy: -38.294 Base-Backbone interact. energy: 1.015 local terms energy: -61.996913 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -6.505 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -154.282212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.282212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.282212 (E_RNA) where: Base-Base interactions energy: -85.792 where: short stacking energy: -42.653 Base-Backbone interact. energy: -0.156 local terms energy: -68.334699 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -130.427034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427034 (E_RNA) where: Base-Base interactions energy: -68.435 where: short stacking energy: -35.532 Base-Backbone interact. energy: -0.225 local terms energy: -61.767303 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -114.762473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.762473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.762473 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -23.155 Base-Backbone interact. energy: -1.062 local terms energy: -60.589533 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -96.574216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.574216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.574216 (E_RNA) where: Base-Base interactions energy: -40.315 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.315 local terms energy: -55.944544 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -76.561059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.561059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.561059 (E_RNA) where: Base-Base interactions energy: -26.349 where: short stacking energy: -20.944 Base-Backbone interact. energy: -0.316 local terms energy: -49.895421 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: 2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -265.904967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.904967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.904967 (E_RNA) where: Base-Base interactions energy: -171.153 where: short stacking energy: -83.149 Base-Backbone interact. energy: -0.050 local terms energy: -94.701747 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -260.340418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.340418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.340418 (E_RNA) where: Base-Base interactions energy: -168.829 where: short stacking energy: -76.597 Base-Backbone interact. energy: -0.307 local terms energy: -91.203567 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -228.183651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.183651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.183651 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -62.909 Base-Backbone interact. energy: -0.005 local terms energy: -79.503705 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -22.337 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -224.270478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270478 (E_RNA) where: Base-Base interactions energy: -144.731 where: short stacking energy: -62.546 Base-Backbone interact. energy: 0.077 local terms energy: -79.617343 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -132.928011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.928011 (E_RNA) where: Base-Base interactions energy: -67.924 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.097 local terms energy: -64.907088 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -141.508931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.508931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.508931 (E_RNA) where: Base-Base interactions energy: -75.754 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.193 local terms energy: -65.561866 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -100.524801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.524801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.524801 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -40.890 Base-Backbone interact. energy: -0.049 local terms energy: -59.453807 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -92.816060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.816060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.816060 (E_RNA) where: Base-Base interactions energy: -37.958 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.319 local terms energy: -54.538960 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -109.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.414916 (E_RNA) where: Base-Base interactions energy: -54.867 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.581 local terms energy: -53.966760 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -74.845981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.845981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.845981 (E_RNA) where: Base-Base interactions energy: -27.522 where: short stacking energy: -19.884 Base-Backbone interact. energy: -0.246 local terms energy: -47.077394 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: 6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -266.125073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.125073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.125073 (E_RNA) where: Base-Base interactions energy: -175.691 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.290 local terms energy: -90.143896 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -266.132279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.132279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.132279 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -85.087 Base-Backbone interact. energy: 1.012 local terms energy: -94.028641 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -234.022892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.022892 (E_RNA) where: Base-Base interactions energy: -140.336 where: short stacking energy: -63.092 Base-Backbone interact. energy: -0.046 local terms energy: -93.640550 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -233.335525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.335525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335525 (E_RNA) where: Base-Base interactions energy: -155.722 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.099 local terms energy: -77.514659 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -20.211 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -143.993156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.993156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.993156 (E_RNA) where: Base-Base interactions energy: -74.018 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.087 local terms energy: -69.888172 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -10.924 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -109.762739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.762739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.762739 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -36.982 Base-Backbone interact. energy: -0.048 local terms energy: -72.732966 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -136.808556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.808556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.808556 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.143 local terms energy: -65.914559 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -102.631599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.631599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.631599 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -43.325 Base-Backbone interact. energy: -0.123 local terms energy: -55.308828 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -93.723785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.723785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.723785 (E_RNA) where: Base-Base interactions energy: -32.508 where: short stacking energy: -24.819 Base-Backbone interact. energy: 0.171 local terms energy: -61.386695 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -1.197 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -93.214799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.214799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.214799 (E_RNA) where: Base-Base interactions energy: -40.094 where: short stacking energy: -28.827 Base-Backbone interact. energy: 0.222 local terms energy: -53.342446 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -268.284721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.284721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.284721 (E_RNA) where: Base-Base interactions energy: -174.747 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.694 local terms energy: -92.843114 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -258.998159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.998159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.998159 (E_RNA) where: Base-Base interactions energy: -172.485 where: short stacking energy: -78.648 Base-Backbone interact. energy: -0.073 local terms energy: -86.439671 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -253.110342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.110342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.110342 (E_RNA) where: Base-Base interactions energy: -176.074 where: short stacking energy: -81.337 Base-Backbone interact. energy: -1.241 local terms energy: -75.794936 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -221.415823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.415823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.415823 (E_RNA) where: Base-Base interactions energy: -154.565 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.715 local terms energy: -66.135753 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -158.977024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.977024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.977024 (E_RNA) where: Base-Base interactions energy: -86.572 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.297 local terms energy: -72.107592 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -125.223538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.223538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.223538 (E_RNA) where: Base-Base interactions energy: -44.645 where: short stacking energy: -42.458 Base-Backbone interact. energy: -0.104 local terms energy: -80.474926 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -12.896 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: 284 Temperature: 1.200000 Total energy: -98.743544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.743544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.743544 (E_RNA) where: Base-Base interactions energy: -31.084 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.937 local terms energy: -66.723224 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -110.246949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.246949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.246949 (E_RNA) where: Base-Base interactions energy: -58.982 where: short stacking energy: -23.871 Base-Backbone interact. energy: -0.343 local terms energy: -50.922097 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: 4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -86.443125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.443125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.443125 (E_RNA) where: Base-Base interactions energy: -36.889 where: short stacking energy: -31.876 Base-Backbone interact. energy: -0.843 local terms energy: -48.710815 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -81.245136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.245136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.245136 (E_RNA) where: Base-Base interactions energy: -28.965 where: short stacking energy: -22.574 Base-Backbone interact. energy: -1.421 local terms energy: -50.859344 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -274.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.591506 (E_RNA) where: Base-Base interactions energy: -178.200 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.633 local terms energy: -95.758729 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -262.127268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.127268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.127268 (E_RNA) where: Base-Base interactions energy: -174.148 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.077 local terms energy: -87.902087 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -24.235 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -257.344467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.344467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.344467 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.856 local terms energy: -87.876940 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -228.846483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.846483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.846483 (E_RNA) where: Base-Base interactions energy: -154.125 where: short stacking energy: -52.906 Base-Backbone interact. energy: 1.039 local terms energy: -75.760491 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -155.022080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.022080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.022080 (E_RNA) where: Base-Base interactions energy: -85.795 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.538 local terms energy: -68.688446 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.804 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -100.422582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.422582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.422582 (E_RNA) where: Base-Base interactions energy: -38.166 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.255 local terms energy: -62.000841 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -94.283052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.283052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.283052 (E_RNA) where: Base-Base interactions energy: -35.808 where: short stacking energy: -34.271 Base-Backbone interact. energy: 0.749 local terms energy: -59.224174 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -92.113523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.113523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.113523 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -22.056 Base-Backbone interact. energy: 1.109 local terms energy: -50.468949 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: 4.591 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: 285 Temperature: 1.300000 Total energy: -102.999851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.999851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.999851 (E_RNA) where: Base-Base interactions energy: -40.273 where: short stacking energy: -29.040 Base-Backbone interact. energy: 0.283 local terms energy: -63.009536 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.439 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -95.784421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.784421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.784421 (E_RNA) where: Base-Base interactions energy: -42.791 where: short stacking energy: -20.272 Base-Backbone interact. energy: -0.298 local terms energy: -52.695320 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: 2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -262.689185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.689185 (E_RNA) where: Base-Base interactions energy: -172.670 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.135 local terms energy: -89.883594 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -265.633446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.633446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.633446 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.294 local terms energy: -95.225717 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -261.777148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.777148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.777148 (E_RNA) where: Base-Base interactions energy: -177.543 where: short stacking energy: -82.267 Base-Backbone interact. energy: 0.465 local terms energy: -84.699238 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -22.583 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -227.168069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.168069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.168069 (E_RNA) where: Base-Base interactions energy: -146.829 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.244 local terms energy: -80.095224 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -12.353 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -158.395517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.395517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.395517 (E_RNA) where: Base-Base interactions energy: -82.724 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.158 local terms energy: -75.513098 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -99.119715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.119715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.119715 (E_RNA) where: Base-Base interactions energy: -38.659 where: short stacking energy: -16.199 Base-Backbone interact. energy: -1.599 local terms energy: -58.861259 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -103.361830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.361830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.361830 (E_RNA) where: Base-Base interactions energy: -36.993 where: short stacking energy: -26.099 Base-Backbone interact. energy: -0.158 local terms energy: -66.210231 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -6.267 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -94.577899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.577899 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -35.624 Base-Backbone interact. energy: 0.078 local terms energy: -59.032225 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -83.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.011566 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -25.018 Base-Backbone interact. energy: -0.082 local terms energy: -54.242006 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -74.019755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.019755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.019755 (E_RNA) where: Base-Base interactions energy: -28.204 where: short stacking energy: -25.646 Base-Backbone interact. energy: -1.222 local terms energy: -44.593368 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: 4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -270.100545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.100545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.100545 (E_RNA) where: Base-Base interactions energy: -172.911 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.102 local terms energy: -97.086953 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -26.923 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -260.472509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.472509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.472509 (E_RNA) where: Base-Base interactions energy: -171.627 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.105 local terms energy: -88.740535 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -260.755770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.755770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.755770 (E_RNA) where: Base-Base interactions energy: -175.818 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.138 local terms energy: -84.799152 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -233.686009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.686009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.686009 (E_RNA) where: Base-Base interactions energy: -158.908 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.272 local terms energy: -74.506086 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -147.326724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.326724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.326724 (E_RNA) where: Base-Base interactions energy: -71.803 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.115 local terms energy: -75.408595 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -8.989 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -111.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.216087 (E_RNA) where: Base-Base interactions energy: -54.271 where: short stacking energy: -34.582 Base-Backbone interact. energy: 0.724 local terms energy: -57.668631 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -112.099644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.099644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.099644 (E_RNA) where: Base-Base interactions energy: -45.162 where: short stacking energy: -41.677 Base-Backbone interact. energy: -0.047 local terms energy: -66.890687 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -95.549661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.549661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.549661 (E_RNA) where: Base-Base interactions energy: -39.315 where: short stacking energy: -28.669 Base-Backbone interact. energy: -0.163 local terms energy: -56.072331 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -5.621 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -91.161048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.161048 (E_RNA) where: Base-Base interactions energy: -32.908 where: short stacking energy: -32.908 Base-Backbone interact. energy: 0.134 local terms energy: -58.386829 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -93.043244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.043244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.043244 (E_RNA) where: Base-Base interactions energy: -36.345 where: short stacking energy: -25.602 Base-Backbone interact. energy: -0.384 local terms energy: -56.314599 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: 1.227 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -269.482355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.482355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.482355 (E_RNA) where: Base-Base interactions energy: -171.522 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.714 local terms energy: -97.246582 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -260.807235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.807235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.807235 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.144 local terms energy: -91.267712 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -238.110364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.110364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.110364 (E_RNA) where: Base-Base interactions energy: -162.067 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.090 local terms energy: -75.952932 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -258.931177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.931177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.931177 (E_RNA) where: Base-Base interactions energy: -172.711 where: short stacking energy: -74.071 Base-Backbone interact. energy: -0.484 local terms energy: -85.736272 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -137.934682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.934682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.934682 (E_RNA) where: Base-Base interactions energy: -64.593 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.250 local terms energy: -73.091374 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -116.915932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.915932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.915932 (E_RNA) where: Base-Base interactions energy: -50.323 where: short stacking energy: -26.122 Base-Backbone interact. energy: -0.283 local terms energy: -66.310379 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -128.263117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.263117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.263117 (E_RNA) where: Base-Base interactions energy: -61.471 where: short stacking energy: -34.120 Base-Backbone interact. energy: 0.927 local terms energy: -67.719668 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -93.968520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.968520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.968520 (E_RNA) where: Base-Base interactions energy: -40.837 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.035 local terms energy: -53.096663 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -114.427985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.427985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.427985 (E_RNA) where: Base-Base interactions energy: -54.877 where: short stacking energy: -28.392 Base-Backbone interact. energy: -0.027 local terms energy: -59.523390 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -7.546 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -77.659663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.659663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.659663 (E_RNA) where: Base-Base interactions energy: -13.072 where: short stacking energy: -13.070 Base-Backbone interact. energy: -0.196 local terms energy: -64.391337 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -260.217460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.217460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.217460 (E_RNA) where: Base-Base interactions energy: -170.245 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.047 local terms energy: -89.924939 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -254.881336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.881336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.881336 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -71.925 Base-Backbone interact. energy: 0.261 local terms energy: -88.642463 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -234.057410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.057410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.057410 (E_RNA) where: Base-Base interactions energy: -162.525 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.291 local terms energy: -71.241968 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -14.011 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -253.679722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.679722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.679722 (E_RNA) where: Base-Base interactions energy: -171.671 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.065 local terms energy: -81.944487 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -141.780156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.780156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.780156 (E_RNA) where: Base-Base interactions energy: -84.959 where: short stacking energy: -48.103 Base-Backbone interact. energy: 2.640 local terms energy: -59.461686 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -7.416 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -113.738372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.738372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.738372 (E_RNA) where: Base-Base interactions energy: -47.330 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.099 local terms energy: -66.309719 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -98.131904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.131904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.131904 (E_RNA) where: Base-Base interactions energy: -35.350 where: short stacking energy: -28.833 Base-Backbone interact. energy: 0.591 local terms energy: -63.373168 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -5.857 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -103.399972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.399972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.399972 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -29.108 Base-Backbone interact. energy: -0.054 local terms energy: -68.463733 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -2.632 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: 289 Temperature: 1.300000 Total energy: -140.525523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.525523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.525523 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -44.804 Base-Backbone interact. energy: -0.122 local terms energy: -68.832151 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -8.618 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -73.884540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.884540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.884540 (E_RNA) where: Base-Base interactions energy: -19.738 where: short stacking energy: -18.407 Base-Backbone interact. energy: -0.443 local terms energy: -53.702814 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -265.267984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.267984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.267984 (E_RNA) where: Base-Base interactions energy: -166.696 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.147 local terms energy: -98.424672 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -254.444308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.444308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.444308 (E_RNA) where: Base-Base interactions energy: -157.597 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.035 local terms energy: -96.812098 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -257.890654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.890654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890654 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.514 local terms energy: -83.145157 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -212.871236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.871236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.871236 (E_RNA) where: Base-Base interactions energy: -133.848 where: short stacking energy: -64.190 Base-Backbone interact. energy: -0.212 local terms energy: -78.811310 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -117.448546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.448546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.448546 (E_RNA) where: Base-Base interactions energy: -48.331 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.025 local terms energy: -69.092843 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -130.285474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.285474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.285474 (E_RNA) where: Base-Base interactions energy: -74.534 where: short stacking energy: -35.277 Base-Backbone interact. energy: 0.459 local terms energy: -56.210476 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -91.823412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.823412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.823412 (E_RNA) where: Base-Base interactions energy: -31.400 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.153 local terms energy: -60.270301 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -89.479038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.479038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.479038 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.172 local terms energy: -52.325010 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -0.260 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -109.766938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.766938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.766938 (E_RNA) where: Base-Base interactions energy: -45.674 where: short stacking energy: -24.105 Base-Backbone interact. energy: -0.307 local terms energy: -63.785514 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -85.457928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.457928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.457928 (E_RNA) where: Base-Base interactions energy: -25.649 where: short stacking energy: -23.818 Base-Backbone interact. energy: 0.567 local terms energy: -60.375848 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -267.389403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.389403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.389403 (E_RNA) where: Base-Base interactions energy: -168.390 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.801 local terms energy: -98.198196 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -13.755 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -255.617304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.617304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.617304 (E_RNA) where: Base-Base interactions energy: -165.339 where: short stacking energy: -78.009 Base-Backbone interact. energy: 1.330 local terms energy: -91.608325 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -24.102 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -225.884036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.884036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.884036 (E_RNA) where: Base-Base interactions energy: -138.370 where: short stacking energy: -70.432 Base-Backbone interact. energy: -0.169 local terms energy: -87.344430 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -212.234833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.234833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.234833 (E_RNA) where: Base-Base interactions energy: -136.435 where: short stacking energy: -63.553 Base-Backbone interact. energy: -1.377 local terms energy: -74.422627 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -113.373998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.373998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.373998 (E_RNA) where: Base-Base interactions energy: -51.877 where: short stacking energy: -40.134 Base-Backbone interact. energy: -0.068 local terms energy: -61.429149 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -6.240 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -97.575320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.575320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.575320 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.485 local terms energy: -61.041576 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -6.911 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -124.906699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.906699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.906699 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -34.729 Base-Backbone interact. energy: -0.081 local terms energy: -68.200365 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -100.052517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.052517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.052517 (E_RNA) where: Base-Base interactions energy: -39.184 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.039 local terms energy: -60.829787 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -12.200 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -90.222721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.222721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.222721 (E_RNA) where: Base-Base interactions energy: -35.668 where: short stacking energy: -26.867 Base-Backbone interact. energy: 0.252 local terms energy: -54.805952 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -12.567 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -83.453079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.453079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.453079 (E_RNA) where: Base-Base interactions energy: -30.817 where: short stacking energy: -20.649 Base-Backbone interact. energy: 0.572 local terms energy: -53.208484 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -268.054506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.054506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.054506 (E_RNA) where: Base-Base interactions energy: -173.894 where: short stacking energy: -84.835 Base-Backbone interact. energy: 0.485 local terms energy: -94.645312 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -12.425 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -260.507085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.507085 (E_RNA) where: Base-Base interactions energy: -170.718 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.182 local terms energy: -89.607134 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -225.310088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.310088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.310088 (E_RNA) where: Base-Base interactions energy: -138.651 where: short stacking energy: -70.752 Base-Backbone interact. energy: -0.194 local terms energy: -86.465726 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -206.679229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.679229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.679229 (E_RNA) where: Base-Base interactions energy: -132.208 where: short stacking energy: -62.909 Base-Backbone interact. energy: -0.101 local terms energy: -74.369962 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -121.459760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.459760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.459760 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.117 local terms energy: -69.095466 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -92.994054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994054 (E_RNA) where: Base-Base interactions energy: -31.383 where: short stacking energy: -24.607 Base-Backbone interact. energy: -1.058 local terms energy: -60.553422 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -97.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.354406 (E_RNA) where: Base-Base interactions energy: -28.032 where: short stacking energy: -28.032 Base-Backbone interact. energy: -0.198 local terms energy: -69.124144 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -9.164 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -87.548293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.548293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.548293 (E_RNA) where: Base-Base interactions energy: -33.828 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.177 local terms energy: -53.544073 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -7.488 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -83.593765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.593765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.593765 (E_RNA) where: Base-Base interactions energy: -32.620 where: short stacking energy: -27.319 Base-Backbone interact. energy: -0.123 local terms energy: -50.850631 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -6.591 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -77.524287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.524287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.524287 (E_RNA) where: Base-Base interactions energy: -22.164 where: short stacking energy: -20.464 Base-Backbone interact. energy: -0.679 local terms energy: -54.681281 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -266.704139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.704139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704139 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -81.700 Base-Backbone interact. energy: -0.000 local terms energy: -99.824036 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -252.710525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.710525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.710525 (E_RNA) where: Base-Base interactions energy: -163.318 where: short stacking energy: -74.790 Base-Backbone interact. energy: 0.252 local terms energy: -89.644793 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -221.908378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.908378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.908378 (E_RNA) where: Base-Base interactions energy: -143.315 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.049 local terms energy: -78.543654 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -19.760 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: 293 Temperature: 1.050000 Total energy: -201.367320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.367320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.367320 (E_RNA) where: Base-Base interactions energy: -129.272 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.921 local terms energy: -71.174600 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -93.998063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.998063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.998063 (E_RNA) where: Base-Base interactions energy: -39.381 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.105 local terms energy: -54.511892 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -4.344 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -140.906293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.906293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.906293 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -38.396 Base-Backbone interact. energy: -0.044 local terms energy: -59.804952 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -9.614 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -108.744580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.744580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.744580 (E_RNA) where: Base-Base interactions energy: -51.012 where: short stacking energy: -37.328 Base-Backbone interact. energy: -0.004 local terms energy: -57.729108 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -88.097091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.097091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.097091 (E_RNA) where: Base-Base interactions energy: -33.561 where: short stacking energy: -24.875 Base-Backbone interact. energy: 0.392 local terms energy: -54.927438 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -6.906 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -98.530444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.530444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530444 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -21.496 Base-Backbone interact. energy: -0.059 local terms energy: -52.866245 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -115.462191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.462191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.462191 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.303 local terms energy: -50.894268 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -258.214222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.214222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.214222 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -74.957 Base-Backbone interact. energy: 1.437 local terms energy: -89.329700 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -264.755160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.755160 (E_RNA) where: Base-Base interactions energy: -176.042 where: short stacking energy: -88.467 Base-Backbone interact. energy: -0.001 local terms energy: -88.712236 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -223.467126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.467126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.467126 (E_RNA) where: Base-Base interactions energy: -143.415 where: short stacking energy: -55.914 Base-Backbone interact. energy: -1.146 local terms energy: -78.905522 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -186.912710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.912710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.912710 (E_RNA) where: Base-Base interactions energy: -109.311 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.135 local terms energy: -77.467046 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -12.349 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -111.191433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.191433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.191433 (E_RNA) where: Base-Base interactions energy: -41.915 where: short stacking energy: -25.243 Base-Backbone interact. energy: -0.095 local terms energy: -69.181754 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -4.833 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -107.180322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.180322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.180322 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -41.916 Base-Backbone interact. energy: -0.009 local terms energy: -65.255982 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -8.484 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -96.393937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.393937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.393937 (E_RNA) where: Base-Base interactions energy: -39.194 where: short stacking energy: -32.377 Base-Backbone interact. energy: 0.061 local terms energy: -57.261739 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -9.963 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -93.770743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.770743 (E_RNA) where: Base-Base interactions energy: -34.488 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.267 local terms energy: -59.015075 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -3.060 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -85.876706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.876706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.876706 (E_RNA) where: Base-Base interactions energy: -28.120 where: short stacking energy: -27.161 Base-Backbone interact. energy: -1.422 local terms energy: -56.334550 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -82.511555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.511555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.511555 (E_RNA) where: Base-Base interactions energy: -25.502 where: short stacking energy: -17.976 Base-Backbone interact. energy: -0.178 local terms energy: -56.832346 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: 4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -265.257651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.257651 (E_RNA) where: Base-Base interactions energy: -173.583 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.302 local terms energy: -91.372445 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -18.704 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -258.619202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.619202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.619202 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -75.813 Base-Backbone interact. energy: 0.622 local terms energy: -91.881949 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -24.541 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: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -265.978701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978701 (E_RNA) where: Base-Base interactions energy: -173.083 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.044 local terms energy: -92.851394 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -197.107844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.107844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.107844 (E_RNA) where: Base-Base interactions energy: -111.179 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.006 local terms energy: -85.923571 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -110.244255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.244255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.244255 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -41.074 Base-Backbone interact. energy: -0.096 local terms energy: -69.074568 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -115.379086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.379086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.379086 (E_RNA) where: Base-Base interactions energy: -51.839 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.313 local terms energy: -63.227511 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -90.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.271848 (E_RNA) where: Base-Base interactions energy: -32.902 where: short stacking energy: -28.269 Base-Backbone interact. energy: -0.156 local terms energy: -57.213949 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -90.651090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.651090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.651090 (E_RNA) where: Base-Base interactions energy: -28.456 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.599 local terms energy: -61.595976 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -102.598827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.598827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.598827 (E_RNA) where: Base-Base interactions energy: -46.069 where: short stacking energy: -26.039 Base-Backbone interact. energy: -1.131 local terms energy: -55.398493 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: 4.408 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -80.527472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.527472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.527472 (E_RNA) where: Base-Base interactions energy: -27.637 where: short stacking energy: -19.935 Base-Backbone interact. energy: 4.106 local terms energy: -56.996279 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -3.383 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -258.703593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.703593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.703593 (E_RNA) where: Base-Base interactions energy: -171.549 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.280 local terms energy: -86.874558 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -252.618498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.618498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.618498 (E_RNA) where: Base-Base interactions energy: -167.305 where: short stacking energy: -74.469 Base-Backbone interact. energy: 0.413 local terms energy: -85.726298 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -205.445153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.445153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.445153 (E_RNA) where: Base-Base interactions energy: -125.458 where: short stacking energy: -70.811 Base-Backbone interact. energy: -0.001 local terms energy: -79.985616 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.095 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -256.690475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.690475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.690475 (E_RNA) where: Base-Base interactions energy: -170.282 where: short stacking energy: -78.480 Base-Backbone interact. energy: -0.000 local terms energy: -86.408164 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -12.076 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -131.607595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.607595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.607595 (E_RNA) where: Base-Base interactions energy: -60.612 where: short stacking energy: -38.871 Base-Backbone interact. energy: 0.641 local terms energy: -71.636017 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -102.787310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.787310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.787310 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -38.747 Base-Backbone interact. energy: -0.156 local terms energy: -60.248454 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -94.789954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.789954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.789954 (E_RNA) where: Base-Base interactions energy: -45.377 where: short stacking energy: -21.820 Base-Backbone interact. energy: -0.382 local terms energy: -49.031318 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: 2.588 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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -96.671665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.671665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.671665 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -28.868 Base-Backbone interact. energy: -0.277 local terms energy: -64.526043 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -85.947194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.947194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.947194 (E_RNA) where: Base-Base interactions energy: -30.397 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.139 local terms energy: -55.411128 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -3.149 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -75.608242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.608242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.608242 (E_RNA) where: Base-Base interactions energy: -25.770 where: short stacking energy: -24.848 Base-Backbone interact. energy: 0.398 local terms energy: -50.236110 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -263.288368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.288368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.288368 (E_RNA) where: Base-Base interactions energy: -172.060 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.561 local terms energy: -90.667796 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -255.101720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.101720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.101720 (E_RNA) where: Base-Base interactions energy: -167.766 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.880 local terms energy: -86.455985 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -197.152900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.152900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.152900 (E_RNA) where: Base-Base interactions energy: -120.901 where: short stacking energy: -70.722 Base-Backbone interact. energy: 0.205 local terms energy: -76.457327 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -256.220297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.220297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.220297 (E_RNA) where: Base-Base interactions energy: -165.090 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.412 local terms energy: -90.718110 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -27.845 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: 297 Temperature: 1.100000 Total energy: -141.690272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.690272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.690272 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -51.647 Base-Backbone interact. energy: 0.865 local terms energy: -69.483460 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -102.375295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.375295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.375295 (E_RNA) where: Base-Base interactions energy: -31.033 where: short stacking energy: -31.033 Base-Backbone interact. energy: -0.112 local terms energy: -71.230074 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -119.335935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.335935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.335935 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -33.269 Base-Backbone interact. energy: 2.339 local terms energy: -61.915876 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: 0.952 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -91.413436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.413436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.413436 (E_RNA) where: Base-Base interactions energy: -42.011 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.136 local terms energy: -49.266390 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -86.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.955755 (E_RNA) where: Base-Base interactions energy: -24.057 where: short stacking energy: -23.438 Base-Backbone interact. energy: -0.259 local terms energy: -62.639173 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -84.553967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.553967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.553967 (E_RNA) where: Base-Base interactions energy: -35.320 where: short stacking energy: -21.061 Base-Backbone interact. energy: 0.333 local terms energy: -49.566847 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -261.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.419553 (E_RNA) where: Base-Base interactions energy: -174.757 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.737 local terms energy: -85.925350 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -259.021821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.021821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.021821 (E_RNA) where: Base-Base interactions energy: -174.076 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.465 local terms energy: -84.481318 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -235.739620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.739620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.739620 (E_RNA) where: Base-Base interactions energy: -151.978 where: short stacking energy: -71.639 Base-Backbone interact. energy: -0.092 local terms energy: -83.669651 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -176.999040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.999040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.999040 (E_RNA) where: Base-Base interactions energy: -108.528 where: short stacking energy: -53.982 Base-Backbone interact. energy: -0.096 local terms energy: -68.375619 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -105.597958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.597958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.597958 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -42.567 Base-Backbone interact. energy: -0.250 local terms energy: -62.560889 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -9.028 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -103.127643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.127643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.127643 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -41.024 Base-Backbone interact. energy: -0.129 local terms energy: -61.973769 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -135.583815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.583815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.583815 (E_RNA) where: Base-Base interactions energy: -68.935 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.527 local terms energy: -66.121999 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -5.378 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -108.375104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.375104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.375104 (E_RNA) where: Base-Base interactions energy: -47.097 where: short stacking energy: -39.004 Base-Backbone interact. energy: -0.547 local terms energy: -60.731396 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -8.828 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -8.149 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: 298 Temperature: 1.300000 Total energy: -95.309271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.309271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.309271 (E_RNA) where: Base-Base interactions energy: -42.318 where: short stacking energy: -26.902 Base-Backbone interact. energy: 3.654 local terms energy: -56.645722 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -6.323 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -82.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.127173 (E_RNA) where: Base-Base interactions energy: -29.261 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.223 local terms energy: -52.642936 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -266.989020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.989020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.989020 (E_RNA) where: Base-Base interactions energy: -172.337 where: short stacking energy: -87.172 Base-Backbone interact. energy: 0.605 local terms energy: -95.257107 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -29.130 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -258.447334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.447334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.447334 (E_RNA) where: Base-Base interactions energy: -170.925 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.194 local terms energy: -87.329018 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -255.233117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.233117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.233117 (E_RNA) where: Base-Base interactions energy: -170.196 where: short stacking energy: -77.017 Base-Backbone interact. energy: -0.306 local terms energy: -84.731954 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -118.690215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690215 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -37.859 Base-Backbone interact. energy: -0.185 local terms energy: -65.840592 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -182.547893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.547893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.547893 (E_RNA) where: Base-Base interactions energy: -110.722 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.001 local terms energy: -71.824777 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -178.002591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.002591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.002591 (E_RNA) where: Base-Base interactions energy: -116.229 where: short stacking energy: -43.891 Base-Backbone interact. energy: -0.359 local terms energy: -61.415499 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -137.868862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.868862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.868862 (E_RNA) where: Base-Base interactions energy: -73.310 where: short stacking energy: -33.819 Base-Backbone interact. energy: -0.170 local terms energy: -64.389099 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -5.802 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -102.278261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.278261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.278261 (E_RNA) where: Base-Base interactions energy: -34.287 where: short stacking energy: -34.287 Base-Backbone interact. energy: -0.205 local terms energy: -67.786133 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -91.556926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.556926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.556926 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -26.393 Base-Backbone interact. energy: 0.026 local terms energy: -54.870825 where: bonds (distance) C4'-P energy: -8.292 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -92.865353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.865353 (E_RNA) where: Base-Base interactions energy: -21.161 where: short stacking energy: -20.489 Base-Backbone interact. energy: -0.217 local terms energy: -71.487063 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -270.316957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.316957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.316957 (E_RNA) where: Base-Base interactions energy: -184.213 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.817 local terms energy: -85.287189 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -256.800405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.800405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.800405 (E_RNA) where: Base-Base interactions energy: -165.378 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.017 local terms energy: -91.405678 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -231.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.985741 (E_RNA) where: Base-Base interactions energy: -150.341 where: short stacking energy: -66.874 Base-Backbone interact. energy: 1.780 local terms energy: -83.424794 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -121.388795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388795 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.186 local terms energy: -60.929320 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -187.958906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.958906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.958906 (E_RNA) where: Base-Base interactions energy: -111.086 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.141 local terms energy: -76.731648 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -173.900741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.900741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.900741 (E_RNA) where: Base-Base interactions energy: -97.646 where: short stacking energy: -47.093 Base-Backbone interact. energy: -0.054 local terms energy: -76.200901 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -173.673753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.673753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.673753 (E_RNA) where: Base-Base interactions energy: -104.969 where: short stacking energy: -47.263 Base-Backbone interact. energy: -0.301 local terms energy: -68.403358 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -91.544322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.544322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.544322 (E_RNA) where: Base-Base interactions energy: -30.373 where: short stacking energy: -26.591 Base-Backbone interact. energy: -0.285 local terms energy: -60.885957 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -85.726595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.726595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.726595 (E_RNA) where: Base-Base interactions energy: -30.037 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.097 local terms energy: -55.592538 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -0.781 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -84.676701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.676701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.676701 (E_RNA) where: Base-Base interactions energy: -32.443 where: short stacking energy: -23.136 Base-Backbone interact. energy: -0.676 local terms energy: -51.557960 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -272.094993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.094993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.094993 (E_RNA) where: Base-Base interactions energy: -181.842 where: short stacking energy: -79.884 Base-Backbone interact. energy: -0.883 local terms energy: -89.370856 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -239.711430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.711430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.711430 (E_RNA) where: Base-Base interactions energy: -151.103 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.029 local terms energy: -88.579424 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -244.716670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.716670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.716670 (E_RNA) where: Base-Base interactions energy: -163.960 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.140 local terms energy: -80.616778 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.888 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -209.621711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.621711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.621711 (E_RNA) where: Base-Base interactions energy: -128.111 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.009 local terms energy: -81.501768 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -112.627603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.627603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.627603 (E_RNA) where: Base-Base interactions energy: -42.592 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.033 local terms energy: -70.002654 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -178.715491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.715491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.715491 (E_RNA) where: Base-Base interactions energy: -96.437 where: short stacking energy: -50.637 Base-Backbone interact. energy: -1.043 local terms energy: -81.235940 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -14.406 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -134.101652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.101652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.101652 (E_RNA) where: Base-Base interactions energy: -75.312 where: short stacking energy: -36.150 Base-Backbone interact. energy: -0.350 local terms energy: -58.439662 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.713 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -100.857934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.857934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.857934 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -36.727 Base-Backbone interact. energy: 0.550 local terms energy: -60.903185 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -89.786211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.786211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.786211 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.125 local terms energy: -55.925483 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -9.405 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -88.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.939865 (E_RNA) where: Base-Base interactions energy: -37.612 where: short stacking energy: -33.711 Base-Backbone interact. energy: 0.140 local terms energy: -51.467916 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -266.643038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.643038 (E_RNA) where: Base-Base interactions energy: -173.650 where: short stacking energy: -71.825 Base-Backbone interact. energy: -0.143 local terms energy: -92.850547 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -226.550427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.550427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.550427 (E_RNA) where: Base-Base interactions energy: -146.203 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.593 local terms energy: -79.754271 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -231.997315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.997315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.997315 (E_RNA) where: Base-Base interactions energy: -143.857 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.024 local terms energy: -88.116548 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -220.803734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.803734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.803734 (E_RNA) where: Base-Base interactions energy: -138.796 where: short stacking energy: -67.433 Base-Backbone interact. energy: -0.015 local terms energy: -81.992096 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -20.852 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -179.432442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.432442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.432442 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.282 local terms energy: -71.258186 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -102.288897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.288897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288897 (E_RNA) where: Base-Base interactions energy: -38.443 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.111 local terms energy: -63.735780 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -101.571216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.571216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571216 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -36.326 Base-Backbone interact. energy: -0.172 local terms energy: -49.998331 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -10.491 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -99.017863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.017863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.017863 (E_RNA) where: Base-Base interactions energy: -37.783 where: short stacking energy: -37.783 Base-Backbone interact. energy: -0.051 local terms energy: -61.183525 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -4.660 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: 302 Temperature: 1.300000 Total energy: -87.344977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.344977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.344977 (E_RNA) where: Base-Base interactions energy: -24.327 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.149 local terms energy: -62.868265 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -81.315139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.315139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.315139 (E_RNA) where: Base-Base interactions energy: -24.166 where: short stacking energy: -20.184 Base-Backbone interact. energy: -0.283 local terms energy: -56.865968 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: 5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -261.266750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.266750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.266750 (E_RNA) where: Base-Base interactions energy: -170.452 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.199 local terms energy: -90.615809 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -10.627 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -230.556640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.556640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.556640 (E_RNA) where: Base-Base interactions energy: -144.114 where: short stacking energy: -65.289 Base-Backbone interact. energy: -0.023 local terms energy: -86.419341 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -260.739445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.739445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.739445 (E_RNA) where: Base-Base interactions energy: -174.691 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.178 local terms energy: -85.870647 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -236.430677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.430677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.430677 (E_RNA) where: Base-Base interactions energy: -152.526 where: short stacking energy: -66.489 Base-Backbone interact. energy: -0.113 local terms energy: -83.791736 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -17.907 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -175.119185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.119185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.119185 (E_RNA) where: Base-Base interactions energy: -95.307 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.050 local terms energy: -79.761633 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -142.938797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.938797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.938797 (E_RNA) where: Base-Base interactions energy: -74.823 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.370 local terms energy: -67.745948 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -98.524027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.524027 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.090 local terms energy: -53.549227 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -103.127391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.127391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.127391 (E_RNA) where: Base-Base interactions energy: -44.870 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.149 local terms energy: -58.108991 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -96.162961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.162961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.162961 (E_RNA) where: Base-Base interactions energy: -36.405 where: short stacking energy: -35.982 Base-Backbone interact. energy: 0.060 local terms energy: -59.818196 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -92.965308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.965308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.965308 (E_RNA) where: Base-Base interactions energy: -27.516 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.148 local terms energy: -65.301159 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -269.964893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.964893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.964893 (E_RNA) where: Base-Base interactions energy: -175.135 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.097 local terms energy: -94.732817 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -228.700319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.700319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.700319 (E_RNA) where: Base-Base interactions energy: -144.255 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.098 local terms energy: -84.346555 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -244.134708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.134708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.134708 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -75.854 Base-Backbone interact. energy: -0.190 local terms energy: -81.119076 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -19.569 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -235.131867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.131867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.131867 (E_RNA) where: Base-Base interactions energy: -152.901 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.108 local terms energy: -82.122755 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -178.481307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.481307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.481307 (E_RNA) where: Base-Base interactions energy: -101.229 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.405 local terms energy: -76.846797 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -18.945 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -175.711075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711075 (E_RNA) where: Base-Base interactions energy: -98.973 where: short stacking energy: -57.444 Base-Backbone interact. energy: -0.115 local terms energy: -76.622974 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -113.533949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.533949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.533949 (E_RNA) where: Base-Base interactions energy: -44.863 where: short stacking energy: -33.872 Base-Backbone interact. energy: -1.165 local terms energy: -67.506092 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -6.954 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -117.911439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.911439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.911439 (E_RNA) where: Base-Base interactions energy: -54.764 where: short stacking energy: -42.658 Base-Backbone interact. energy: -0.955 local terms energy: -62.192871 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -83.820570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.820570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.820570 (E_RNA) where: Base-Base interactions energy: -21.980 where: short stacking energy: -19.610 Base-Backbone interact. energy: -1.192 local terms energy: -60.649120 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -89.175513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.175513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.175513 (E_RNA) where: Base-Base interactions energy: -28.770 where: short stacking energy: -22.407 Base-Backbone interact. energy: -0.306 local terms energy: -60.099425 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -9.838 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -263.500241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.500241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.500241 (E_RNA) where: Base-Base interactions energy: -167.656 where: short stacking energy: -73.213 Base-Backbone interact. energy: -0.066 local terms energy: -95.778027 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -22.911 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -235.111392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.111392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.111392 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.023 local terms energy: -85.054467 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -217.270895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.270895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.270895 (E_RNA) where: Base-Base interactions energy: -138.130 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.496 local terms energy: -78.644706 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -240.067556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.067556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.067556 (E_RNA) where: Base-Base interactions energy: -149.615 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.003 local terms energy: -90.449525 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -174.571844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.571844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.571844 (E_RNA) where: Base-Base interactions energy: -91.261 where: short stacking energy: -44.886 Base-Backbone interact. energy: -0.322 local terms energy: -82.988672 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -17.448 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -171.653875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.653875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.653875 (E_RNA) where: Base-Base interactions energy: -105.129 where: short stacking energy: -60.753 Base-Backbone interact. energy: 0.351 local terms energy: -66.875359 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -99.080179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.080179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.080179 (E_RNA) where: Base-Base interactions energy: -37.934 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.570 local terms energy: -60.576026 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -113.114434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.114434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.114434 (E_RNA) where: Base-Base interactions energy: -47.386 where: short stacking energy: -35.817 Base-Backbone interact. energy: -0.024 local terms energy: -65.704086 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -6.600 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -120.274964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.274964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.274964 (E_RNA) where: Base-Base interactions energy: -61.140 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.130 local terms energy: -59.004833 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -80.843147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.843147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.843147 (E_RNA) where: Base-Base interactions energy: -24.501 where: short stacking energy: -21.034 Base-Backbone interact. energy: -0.206 local terms energy: -56.135917 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -267.388928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.388928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.388928 (E_RNA) where: Base-Base interactions energy: -177.137 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.929 local terms energy: -89.322491 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -24.438 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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -256.818580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.818580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.818580 (E_RNA) where: Base-Base interactions energy: -162.930 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.003 local terms energy: -93.884665 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -247.998329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.998329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.998329 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -73.973 Base-Backbone interact. energy: -0.145 local terms energy: -93.180324 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -24.187 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -217.720384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.720384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.720384 (E_RNA) where: Base-Base interactions energy: -144.426 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.026 local terms energy: -73.268087 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -178.438319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.438319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.438319 (E_RNA) where: Base-Base interactions energy: -91.857 where: short stacking energy: -46.484 Base-Backbone interact. energy: -0.624 local terms energy: -85.957718 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -165.274564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.274564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.274564 (E_RNA) where: Base-Base interactions energy: -102.225 where: short stacking energy: -47.001 Base-Backbone interact. energy: 3.056 local terms energy: -66.104993 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -96.119677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.119677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.119677 (E_RNA) where: Base-Base interactions energy: -29.004 where: short stacking energy: -22.019 Base-Backbone interact. energy: -0.386 local terms energy: -66.730405 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -92.623244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.623244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.623244 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -33.378 Base-Backbone interact. energy: 0.120 local terms energy: -58.987292 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -0.359 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -90.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.121674 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.223 local terms energy: -58.618958 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -103.834496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.834496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.834496 (E_RNA) where: Base-Base interactions energy: -48.305 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.150 local terms energy: -55.379365 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -1.235 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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -263.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.820074 (E_RNA) where: Base-Base interactions energy: -164.574 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.179 local terms energy: -99.067395 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -252.657289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.657289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.657289 (E_RNA) where: Base-Base interactions energy: -165.336 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.667 local terms energy: -86.653959 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -248.323752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.323752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.323752 (E_RNA) where: Base-Base interactions energy: -162.771 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.010 local terms energy: -85.543256 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -220.161915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.161915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.161915 (E_RNA) where: Base-Base interactions energy: -137.790 where: short stacking energy: -69.748 Base-Backbone interact. energy: 1.093 local terms energy: -83.465069 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -186.570134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.570134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.570134 (E_RNA) where: Base-Base interactions energy: -99.316 where: short stacking energy: -53.351 Base-Backbone interact. energy: -0.050 local terms energy: -87.204142 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -165.856761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.856761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.856761 (E_RNA) where: Base-Base interactions energy: -98.744 where: short stacking energy: -42.005 Base-Backbone interact. energy: 0.062 local terms energy: -67.174474 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -96.832090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.832090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.832090 (E_RNA) where: Base-Base interactions energy: -37.123 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.409 local terms energy: -59.299832 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -94.392292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.392292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.392292 (E_RNA) where: Base-Base interactions energy: -38.460 where: short stacking energy: -31.166 Base-Backbone interact. energy: -2.235 local terms energy: -53.697258 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.713 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -113.631687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.631687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.631687 (E_RNA) where: Base-Base interactions energy: -52.191 where: short stacking energy: -31.956 Base-Backbone interact. energy: 1.709 local terms energy: -63.148765 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -4.381 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -92.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.390374 (E_RNA) where: Base-Base interactions energy: -35.336 where: short stacking energy: -35.336 Base-Backbone interact. energy: 0.499 local terms energy: -57.553173 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -265.811820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.811820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.811820 (E_RNA) where: Base-Base interactions energy: -167.214 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.877 local terms energy: -97.720830 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -258.210122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.210122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.210122 (E_RNA) where: Base-Base interactions energy: -173.753 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.300 local terms energy: -84.157144 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -253.728326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.728326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.728326 (E_RNA) where: Base-Base interactions energy: -163.527 where: short stacking energy: -79.946 Base-Backbone interact. energy: -0.063 local terms energy: -90.138261 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -219.161382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.161382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.161382 (E_RNA) where: Base-Base interactions energy: -134.430 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.163 local terms energy: -84.567759 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -182.488917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.488917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.488917 (E_RNA) where: Base-Base interactions energy: -110.332 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.003 local terms energy: -72.154548 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -10.579 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -166.216474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.216474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.216474 (E_RNA) where: Base-Base interactions energy: -101.311 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.058 local terms energy: -64.847141 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -12.611 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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -127.563254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.563254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.563254 (E_RNA) where: Base-Base interactions energy: -74.578 where: short stacking energy: -43.290 Base-Backbone interact. energy: -0.290 local terms energy: -52.695374 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -87.598354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.598354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.598354 (E_RNA) where: Base-Base interactions energy: -28.994 where: short stacking energy: -28.820 Base-Backbone interact. energy: -0.169 local terms energy: -58.435426 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -90.375273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.375273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.375273 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -28.938 Base-Backbone interact. energy: 1.019 local terms energy: -44.477136 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -85.815602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.815602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.815602 (E_RNA) where: Base-Base interactions energy: -30.997 where: short stacking energy: -26.948 Base-Backbone interact. energy: 1.565 local terms energy: -56.383421 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -8.130 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -271.679243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.679243 (E_RNA) where: Base-Base interactions energy: -168.595 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.455 local terms energy: -102.629948 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -228.590794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.590794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.590794 (E_RNA) where: Base-Base interactions energy: -139.594 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.005 local terms energy: -88.991531 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -254.263571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.263571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.263571 (E_RNA) where: Base-Base interactions energy: -172.755 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.552 local terms energy: -80.956302 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -226.229572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.229572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.229572 (E_RNA) where: Base-Base interactions energy: -139.955 where: short stacking energy: -61.652 Base-Backbone interact. energy: -0.551 local terms energy: -85.723078 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -179.834970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834970 (E_RNA) where: Base-Base interactions energy: -112.213 where: short stacking energy: -56.893 Base-Backbone interact. energy: -0.901 local terms energy: -66.721076 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -113.357043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.357043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.357043 (E_RNA) where: Base-Base interactions energy: -48.102 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.095 local terms energy: -65.159439 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.394 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -124.815325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.815325 (E_RNA) where: Base-Base interactions energy: -70.982 where: short stacking energy: -33.323 Base-Backbone interact. energy: 0.845 local terms energy: -54.677608 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -88.063591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.063591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.063591 (E_RNA) where: Base-Base interactions energy: -28.533 where: short stacking energy: -25.011 Base-Backbone interact. energy: -0.254 local terms energy: -59.276630 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -79.503950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.503950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.503950 (E_RNA) where: Base-Base interactions energy: -29.478 where: short stacking energy: -16.463 Base-Backbone interact. energy: -0.160 local terms energy: -49.865549 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -8.204 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -88.344677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.344677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.344677 (E_RNA) where: Base-Base interactions energy: -28.024 where: short stacking energy: -28.024 Base-Backbone interact. energy: -0.255 local terms energy: -60.065612 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -270.816299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.816299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.816299 (E_RNA) where: Base-Base interactions energy: -174.832 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.359 local terms energy: -95.624359 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -240.312738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.312738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.312738 (E_RNA) where: Base-Base interactions energy: -150.184 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.002 local terms energy: -90.126953 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -24.893 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -251.943051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.943051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.943051 (E_RNA) where: Base-Base interactions energy: -165.107 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.185 local terms energy: -86.651475 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -22.762 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -212.798719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.798719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.798719 (E_RNA) where: Base-Base interactions energy: -135.116 where: short stacking energy: -49.147 Base-Backbone interact. energy: 3.591 local terms energy: -81.273118 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -176.372100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.372100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.372100 (E_RNA) where: Base-Base interactions energy: -99.279 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.802 local terms energy: -76.291397 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -116.108490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.108490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.108490 (E_RNA) where: Base-Base interactions energy: -54.277 where: short stacking energy: -31.260 Base-Backbone interact. energy: -0.112 local terms energy: -61.719895 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -105.143218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.143218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.143218 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -48.621 Base-Backbone interact. energy: -0.814 local terms energy: -55.330685 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -92.175076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.175076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.175076 (E_RNA) where: Base-Base interactions energy: -27.878 where: short stacking energy: -27.878 Base-Backbone interact. energy: 0.831 local terms energy: -65.128568 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -95.859115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.859115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.859115 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -28.441 Base-Backbone interact. energy: -0.454 local terms energy: -51.043493 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -1.162 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -93.472163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.472163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.472163 (E_RNA) where: Base-Base interactions energy: -26.949 where: short stacking energy: -15.520 Base-Backbone interact. energy: -0.209 local terms energy: -66.314780 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -248.042058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.042058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.042058 (E_RNA) where: Base-Base interactions energy: -159.155 where: short stacking energy: -70.234 Base-Backbone interact. energy: 0.200 local terms energy: -89.086543 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -267.557216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.557216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.557216 (E_RNA) where: Base-Base interactions energy: -174.160 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.095 local terms energy: -93.301719 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -249.166091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.166091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.166091 (E_RNA) where: Base-Base interactions energy: -159.205 where: short stacking energy: -82.542 Base-Backbone interact. energy: -0.000 local terms energy: -89.961223 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -208.160574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.160574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.160574 (E_RNA) where: Base-Base interactions energy: -124.573 where: short stacking energy: -63.867 Base-Backbone interact. energy: 0.718 local terms energy: -84.305061 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -176.191643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.191643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.191643 (E_RNA) where: Base-Base interactions energy: -104.375 where: short stacking energy: -55.800 Base-Backbone interact. energy: -1.900 local terms energy: -69.916234 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -110.623090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.623090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.623090 (E_RNA) where: Base-Base interactions energy: -52.286 where: short stacking energy: -43.720 Base-Backbone interact. energy: -0.267 local terms energy: -58.070016 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -112.454686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.454686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.454686 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -34.306 Base-Backbone interact. energy: 0.734 local terms energy: -68.082989 where: bonds (distance) C4'-P energy: -6.360 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -92.448159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.448159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.448159 (E_RNA) where: Base-Base interactions energy: -51.088 where: short stacking energy: -29.187 Base-Backbone interact. energy: -1.608 local terms energy: -39.752380 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: 5.221 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: 311 Temperature: 1.300000 Total energy: -97.755347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.755347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.755347 (E_RNA) where: Base-Base interactions energy: -35.198 where: short stacking energy: -23.428 Base-Backbone interact. energy: -0.610 local terms energy: -61.946978 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -79.945431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.945431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.945431 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -18.797 Base-Backbone interact. energy: 0.717 local terms energy: -45.114498 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: 5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -266.653033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.653033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.653033 (E_RNA) where: Base-Base interactions energy: -180.072 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.139 local terms energy: -86.442168 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -239.603710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.603710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.603710 (E_RNA) where: Base-Base interactions energy: -155.579 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.067 local terms energy: -83.956926 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -246.821644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.821644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821644 (E_RNA) where: Base-Base interactions energy: -156.089 where: short stacking energy: -79.013 Base-Backbone interact. energy: -1.183 local terms energy: -89.549400 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -215.129606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.129606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.129606 (E_RNA) where: Base-Base interactions energy: -135.156 where: short stacking energy: -66.166 Base-Backbone interact. energy: -0.032 local terms energy: -79.941111 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -201.067787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.067787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067787 (E_RNA) where: Base-Base interactions energy: -128.007 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.360 local terms energy: -72.700910 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -14.633 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -100.898605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.898605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.898605 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.230 local terms energy: -56.726699 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -97.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.168959 (E_RNA) where: Base-Base interactions energy: -36.950 where: short stacking energy: -15.839 Base-Backbone interact. energy: -0.138 local terms energy: -60.081231 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: 0.164 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: 312 Temperature: 1.250000 Total energy: -108.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.279295 (E_RNA) where: Base-Base interactions energy: -44.230 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.318 local terms energy: -63.731223 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -97.052103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.052103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.052103 (E_RNA) where: Base-Base interactions energy: -41.409 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.004 local terms energy: -55.638818 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -86.043680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.043680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.043680 (E_RNA) where: Base-Base interactions energy: -33.565 where: short stacking energy: -26.019 Base-Backbone interact. energy: -0.388 local terms energy: -52.090166 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -4.292 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: 313 Temperature: 0.900000 Total energy: -266.769301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.769301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.769301 (E_RNA) where: Base-Base interactions energy: -178.097 where: short stacking energy: -82.791 Base-Backbone interact. energy: 0.694 local terms energy: -89.366517 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -256.975257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.975257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.975257 (E_RNA) where: Base-Base interactions energy: -166.481 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.021 local terms energy: -90.473856 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -232.170787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.170787 (E_RNA) where: Base-Base interactions energy: -146.025 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.082 local terms energy: -86.064483 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -218.981582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.981582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.981582 (E_RNA) where: Base-Base interactions energy: -144.632 where: short stacking energy: -52.799 Base-Backbone interact. energy: -0.016 local terms energy: -74.333863 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -211.499148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.499148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.499148 (E_RNA) where: Base-Base interactions energy: -144.223 where: short stacking energy: -71.044 Base-Backbone interact. energy: 0.472 local terms energy: -67.748053 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -191.378649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.378649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.378649 (E_RNA) where: Base-Base interactions energy: -127.709 where: short stacking energy: -60.171 Base-Backbone interact. energy: -0.069 local terms energy: -63.600332 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -1.220 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -113.082687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.082687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.082687 (E_RNA) where: Base-Base interactions energy: -53.976 where: short stacking energy: -30.638 Base-Backbone interact. energy: 0.048 local terms energy: -59.154368 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -11.890 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -111.670642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.670642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.670642 (E_RNA) where: Base-Base interactions energy: -59.422 where: short stacking energy: -34.624 Base-Backbone interact. energy: -0.272 local terms energy: -51.977065 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -93.592602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.592602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.592602 (E_RNA) where: Base-Base interactions energy: -41.210 where: short stacking energy: -22.953 Base-Backbone interact. energy: 0.021 local terms energy: -52.402962 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: 1.234 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -97.314907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.314907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.314907 (E_RNA) where: Base-Base interactions energy: -42.549 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.054 local terms energy: -54.712260 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -257.732709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.732709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.732709 (E_RNA) where: Base-Base interactions energy: -169.511 where: short stacking energy: -70.557 Base-Backbone interact. energy: -0.095 local terms energy: -88.126887 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -245.685087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.685087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.685087 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.739 local terms energy: -77.790636 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -245.322293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.322293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.322293 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -73.352 Base-Backbone interact. energy: -0.838 local terms energy: -82.674833 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -258.016988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.016988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.016988 (E_RNA) where: Base-Base interactions energy: -167.888 where: short stacking energy: -77.112 Base-Backbone interact. energy: -0.091 local terms energy: -90.037525 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -202.067035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.067035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.067035 (E_RNA) where: Base-Base interactions energy: -131.924 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.754 local terms energy: -69.388894 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -200.189617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.189617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.189617 (E_RNA) where: Base-Base interactions energy: -134.711 where: short stacking energy: -59.782 Base-Backbone interact. energy: -0.030 local terms energy: -65.448753 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -9.768 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -141.804594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.804594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.804594 (E_RNA) where: Base-Base interactions energy: -77.929 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.136 local terms energy: -63.739558 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -90.328605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.328605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.328605 (E_RNA) where: Base-Base interactions energy: -39.570 where: short stacking energy: -15.290 Base-Backbone interact. energy: -0.572 local terms energy: -50.186879 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: 6.732 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: 314 Temperature: 1.300000 Total energy: -79.843261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.843261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.843261 (E_RNA) where: Base-Base interactions energy: -28.237 where: short stacking energy: -13.238 Base-Backbone interact. energy: 0.028 local terms energy: -51.634472 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: 5.354 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -87.722193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.722193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.722193 (E_RNA) where: Base-Base interactions energy: -44.895 where: short stacking energy: -26.329 Base-Backbone interact. energy: 0.745 local terms energy: -43.571856 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -257.828540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.828540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.828540 (E_RNA) where: Base-Base interactions energy: -175.606 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.522 local terms energy: -81.700589 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -250.690135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.690135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.690135 (E_RNA) where: Base-Base interactions energy: -163.592 where: short stacking energy: -83.790 Base-Backbone interact. energy: -1.964 local terms energy: -85.135011 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -247.759836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.759836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.759836 (E_RNA) where: Base-Base interactions energy: -154.729 where: short stacking energy: -78.134 Base-Backbone interact. energy: -0.467 local terms energy: -92.562906 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -242.134021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.134021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.134021 (E_RNA) where: Base-Base interactions energy: -154.431 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.167 local terms energy: -87.536173 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -198.156118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.156118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.156118 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.489 local terms energy: -60.463726 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -7.108 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -201.285671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.285671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.285671 (E_RNA) where: Base-Base interactions energy: -139.145 where: short stacking energy: -49.111 Base-Backbone interact. energy: -0.097 local terms energy: -62.044389 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -136.229092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.229092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.229092 (E_RNA) where: Base-Base interactions energy: -80.368 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.047 local terms energy: -55.813648 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -91.626173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.626173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.626173 (E_RNA) where: Base-Base interactions energy: -29.051 where: short stacking energy: -29.051 Base-Backbone interact. energy: -0.044 local terms energy: -62.532043 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -87.963450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.963450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.963450 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -35.909 Base-Backbone interact. energy: -0.221 local terms energy: -46.647041 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: 0.079 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -78.925217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.925217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.925217 (E_RNA) where: Base-Base interactions energy: -22.255 where: short stacking energy: -18.164 Base-Backbone interact. energy: -0.411 local terms energy: -56.259876 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -267.236154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.236154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.236154 (E_RNA) where: Base-Base interactions energy: -182.778 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.115 local terms energy: -84.342892 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -251.440542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.440542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.440542 (E_RNA) where: Base-Base interactions energy: -162.464 where: short stacking energy: -76.086 Base-Backbone interact. energy: -0.030 local terms energy: -88.946577 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -258.955398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.955398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.955398 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.001 local terms energy: -90.133307 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -248.517217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.517217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.517217 (E_RNA) where: Base-Base interactions energy: -161.019 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.330 local terms energy: -87.168867 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -198.881730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.881730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.881730 (E_RNA) where: Base-Base interactions energy: -119.658 where: short stacking energy: -52.077 Base-Backbone interact. energy: -0.011 local terms energy: -79.212082 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -15.278 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -203.865194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.865194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.865194 (E_RNA) where: Base-Base interactions energy: -141.615 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.033 local terms energy: -62.216561 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -150.728291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.728291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.728291 (E_RNA) where: Base-Base interactions energy: -89.842 where: short stacking energy: -47.586 Base-Backbone interact. energy: -2.474 local terms energy: -58.411618 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -89.146487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.146487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.146487 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.699 local terms energy: -51.775957 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: 1.204 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -104.679600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.679600 (E_RNA) where: Base-Base interactions energy: -51.745 where: short stacking energy: -19.110 Base-Backbone interact. energy: -0.289 local terms energy: -52.646017 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -10.921 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -91.671940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.671940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.671940 (E_RNA) where: Base-Base interactions energy: -33.996 where: short stacking energy: -33.996 Base-Backbone interact. energy: 1.222 local terms energy: -58.898115 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -2.147 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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -262.790210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.790210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.790210 (E_RNA) where: Base-Base interactions energy: -176.696 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.193 local terms energy: -85.901807 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -269.818376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.818376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.818376 (E_RNA) where: Base-Base interactions energy: -172.867 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.004 local terms energy: -96.947059 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -246.159486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.159486 (E_RNA) where: Base-Base interactions energy: -164.963 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.253 local terms energy: -80.943932 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -257.945939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.945939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.945939 (E_RNA) where: Base-Base interactions energy: -164.766 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.537 local terms energy: -92.643387 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.234 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -204.813657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.813657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.813657 (E_RNA) where: Base-Base interactions energy: -139.514 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.408 local terms energy: -64.892053 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -4.031 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -143.374375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.374375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.374375 (E_RNA) where: Base-Base interactions energy: -75.187 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.160 local terms energy: -68.027429 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -195.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.589018 (E_RNA) where: Base-Base interactions energy: -128.369 where: short stacking energy: -56.233 Base-Backbone interact. energy: 0.916 local terms energy: -68.135694 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -96.563316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.563316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.563316 (E_RNA) where: Base-Base interactions energy: -37.319 where: short stacking energy: -28.729 Base-Backbone interact. energy: 3.385 local terms energy: -62.628557 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -103.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.312760 (E_RNA) where: Base-Base interactions energy: -46.844 where: short stacking energy: -33.370 Base-Backbone interact. energy: -0.322 local terms energy: -56.146125 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -86.826892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.826892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.826892 (E_RNA) where: Base-Base interactions energy: -31.476 where: short stacking energy: -21.317 Base-Backbone interact. energy: 2.433 local terms energy: -57.784065 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -10.445 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -265.285871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.285871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.285871 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.252 local terms energy: -88.379902 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -260.639346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.639346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.639346 (E_RNA) where: Base-Base interactions energy: -170.814 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.230 local terms energy: -89.595190 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -248.485346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.485346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.485346 (E_RNA) where: Base-Base interactions energy: -159.391 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.407 local terms energy: -88.687498 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -242.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.112135 (E_RNA) where: Base-Base interactions energy: -152.161 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.160 local terms energy: -89.791399 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -23.955 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: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -208.842721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.842721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.842721 (E_RNA) where: Base-Base interactions energy: -142.083 where: short stacking energy: -56.259 Base-Backbone interact. energy: -0.460 local terms energy: -66.299449 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -10.193 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -97.171354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.171354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.171354 (E_RNA) where: Base-Base interactions energy: -29.418 where: short stacking energy: -29.432 Base-Backbone interact. energy: -0.340 local terms energy: -67.412950 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -3.071 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -187.783550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.783550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.783550 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.548 local terms energy: -63.215240 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -9.907 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -108.069342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.069342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.069342 (E_RNA) where: Base-Base interactions energy: -51.474 where: short stacking energy: -33.443 Base-Backbone interact. energy: 1.566 local terms energy: -58.161381 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -11.042 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -87.058945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.058945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.058945 (E_RNA) where: Base-Base interactions energy: -26.233 where: short stacking energy: -24.837 Base-Backbone interact. energy: 3.066 local terms energy: -63.892590 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -3.791 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -97.997164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.997164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.997164 (E_RNA) where: Base-Base interactions energy: -38.670 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.270 local terms energy: -59.057166 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -267.393442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.393442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.393442 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.831 local terms energy: -92.044758 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -260.330518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.330518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.330518 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -80.638 Base-Backbone interact. energy: -0.173 local terms energy: -92.177785 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -29.507 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -240.893672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.893672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893672 (E_RNA) where: Base-Base interactions energy: -154.871 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.320 local terms energy: -85.702903 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -230.397653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.397653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.397653 (E_RNA) where: Base-Base interactions energy: -147.417 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.153 local terms energy: -82.827751 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -215.949126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.949126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.949126 (E_RNA) where: Base-Base interactions energy: -142.067 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.075 local terms energy: -73.807680 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -212.995454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.995454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.995454 (E_RNA) where: Base-Base interactions energy: -136.018 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.051 local terms energy: -76.926368 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -92.340251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.340251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.340251 (E_RNA) where: Base-Base interactions energy: -32.969 where: short stacking energy: -20.084 Base-Backbone interact. energy: -0.007 local terms energy: -59.363492 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -85.931408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.931408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.931408 (E_RNA) where: Base-Base interactions energy: -31.288 where: short stacking energy: -27.565 Base-Backbone interact. energy: 0.212 local terms energy: -54.855441 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -7.246 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -100.365139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.365139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.365139 (E_RNA) where: Base-Base interactions energy: -41.777 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.198 local terms energy: -58.390317 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -78.709447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.709447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.709447 (E_RNA) where: Base-Base interactions energy: -21.267 where: short stacking energy: -7.665 Base-Backbone interact. energy: -0.577 local terms energy: -56.865622 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -268.248144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.248144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.248144 (E_RNA) where: Base-Base interactions energy: -170.039 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.616 local terms energy: -97.592975 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -261.168872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.168872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.168872 (E_RNA) where: Base-Base interactions energy: -170.042 where: short stacking energy: -86.588 Base-Backbone interact. energy: -0.023 local terms energy: -91.103796 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -243.095101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.095101 (E_RNA) where: Base-Base interactions energy: -149.116 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.027 local terms energy: -93.952733 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -226.132923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.132923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.132923 (E_RNA) where: Base-Base interactions energy: -141.010 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.495 local terms energy: -84.627214 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -22.290 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -205.982222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.982222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.982222 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.261 local terms energy: -72.568851 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -195.423482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.423482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.423482 (E_RNA) where: Base-Base interactions energy: -128.571 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.380 local terms energy: -66.472242 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -12.668 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -90.022052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.022052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.022052 (E_RNA) where: Base-Base interactions energy: -34.658 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.010 local terms energy: -55.354319 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -102.577464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.577464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.577464 (E_RNA) where: Base-Base interactions energy: -38.695 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.526 local terms energy: -63.356287 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -5.681 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -91.462252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.462252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.462252 (E_RNA) where: Base-Base interactions energy: -30.073 where: short stacking energy: -30.073 Base-Backbone interact. energy: -0.225 local terms energy: -61.163521 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -10.157 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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -96.558884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.558884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.558884 (E_RNA) where: Base-Base interactions energy: -38.598 where: short stacking energy: -33.611 Base-Backbone interact. energy: -0.179 local terms energy: -57.781701 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -267.832261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.832261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.832261 (E_RNA) where: Base-Base interactions energy: -178.131 where: short stacking energy: -71.415 Base-Backbone interact. energy: -1.403 local terms energy: -88.298256 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -263.927176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.927176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.927176 (E_RNA) where: Base-Base interactions energy: -173.809 where: short stacking energy: -81.151 Base-Backbone interact. energy: 0.514 local terms energy: -90.631820 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -253.195845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.195845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.195845 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -78.764 Base-Backbone interact. energy: -0.007 local terms energy: -96.434940 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -237.513219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.513219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.513219 (E_RNA) where: Base-Base interactions energy: -149.667 where: short stacking energy: -73.392 Base-Backbone interact. energy: -0.114 local terms energy: -87.732632 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -20.571 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -238.777901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777901 (E_RNA) where: Base-Base interactions energy: -161.911 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.107 local terms energy: -76.759639 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -114.227015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.227015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.227015 (E_RNA) where: Base-Base interactions energy: -55.154 where: short stacking energy: -36.815 Base-Backbone interact. energy: -0.564 local terms energy: -58.509052 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -171.908998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.908998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.908998 (E_RNA) where: Base-Base interactions energy: -97.145 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.207 local terms energy: -74.556528 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -97.318701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.318701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.318701 (E_RNA) where: Base-Base interactions energy: -34.288 where: short stacking energy: -34.288 Base-Backbone interact. energy: 0.325 local terms energy: -63.355104 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -90.171298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.171298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.171298 (E_RNA) where: Base-Base interactions energy: -35.636 where: short stacking energy: -34.303 Base-Backbone interact. energy: -0.132 local terms energy: -54.402781 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -88.279096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.279096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.279096 (E_RNA) where: Base-Base interactions energy: -29.911 where: short stacking energy: -21.634 Base-Backbone interact. energy: -0.049 local terms energy: -58.319241 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -265.655809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655809 (E_RNA) where: Base-Base interactions energy: -176.648 where: short stacking energy: -73.143 Base-Backbone interact. energy: -1.064 local terms energy: -87.944120 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -255.718706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.718706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.718706 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.111 local terms energy: -87.186508 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -250.993715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.993715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.993715 (E_RNA) where: Base-Base interactions energy: -163.465 where: short stacking energy: -79.117 Base-Backbone interact. energy: -0.026 local terms energy: -87.502656 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -227.508721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.508721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.508721 (E_RNA) where: Base-Base interactions energy: -153.578 where: short stacking energy: -67.468 Base-Backbone interact. energy: 0.323 local terms energy: -74.254147 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -219.332808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.332808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.332808 (E_RNA) where: Base-Base interactions energy: -140.281 where: short stacking energy: -58.237 Base-Backbone interact. energy: -2.222 local terms energy: -76.830019 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -116.666646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.666646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.666646 (E_RNA) where: Base-Base interactions energy: -60.500 where: short stacking energy: -44.760 Base-Backbone interact. energy: 0.538 local terms energy: -56.703691 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -111.639418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.639418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.639418 (E_RNA) where: Base-Base interactions energy: -54.571 where: short stacking energy: -22.749 Base-Backbone interact. energy: -0.089 local terms energy: -56.979404 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -102.957666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.957666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.957666 (E_RNA) where: Base-Base interactions energy: -42.057 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.066 local terms energy: -60.834188 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -93.607608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.607608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.607608 (E_RNA) where: Base-Base interactions energy: -31.321 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.368 local terms energy: -61.919061 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -7.218 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -85.726063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.726063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.726063 (E_RNA) where: Base-Base interactions energy: -30.107 where: short stacking energy: -26.316 Base-Backbone interact. energy: -0.196 local terms energy: -55.422590 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -265.184973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.184973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.184973 (E_RNA) where: Base-Base interactions energy: -180.547 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.182 local terms energy: -84.456315 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -261.595062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.595062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.595062 (E_RNA) where: Base-Base interactions energy: -168.955 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.020 local terms energy: -92.619773 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -252.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.700281 (E_RNA) where: Base-Base interactions energy: -163.931 where: short stacking energy: -80.350 Base-Backbone interact. energy: 0.860 local terms energy: -89.629364 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -233.737363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.737363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.737363 (E_RNA) where: Base-Base interactions energy: -151.400 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.285 local terms energy: -82.052922 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -226.006675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.006675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.006675 (E_RNA) where: Base-Base interactions energy: -139.244 where: short stacking energy: -63.903 Base-Backbone interact. energy: -0.001 local terms energy: -86.761322 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -20.782 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -122.493265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.493265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.493265 (E_RNA) where: Base-Base interactions energy: -63.969 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.296 local terms energy: -58.228149 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -108.769130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.769130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.769130 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -26.017 Base-Backbone interact. energy: -0.153 local terms energy: -50.688782 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: 0.522 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -101.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.085972 (E_RNA) where: Base-Base interactions energy: -40.885 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.057 local terms energy: -60.144130 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -6.648 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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -86.209510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.209510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.209510 (E_RNA) where: Base-Base interactions energy: -32.827 where: short stacking energy: -29.010 Base-Backbone interact. energy: 0.011 local terms energy: -53.392710 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -83.251504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.251504 (E_RNA) where: Base-Base interactions energy: -22.408 where: short stacking energy: -18.533 Base-Backbone interact. energy: -1.156 local terms energy: -59.687462 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -9.327 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: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -268.403627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.403627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.403627 (E_RNA) where: Base-Base interactions energy: -169.069 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.003 local terms energy: -99.331620 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -257.844287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.844287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.844287 (E_RNA) where: Base-Base interactions energy: -175.593 where: short stacking energy: -73.397 Base-Backbone interact. energy: -0.090 local terms energy: -82.161642 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -21.743 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -230.919370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.919370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.919370 (E_RNA) where: Base-Base interactions energy: -151.983 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.109 local terms energy: -78.827720 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -235.247949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.247949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.247949 (E_RNA) where: Base-Base interactions energy: -149.472 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.236 local terms energy: -85.540084 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -22.712 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -247.458205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.458205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.458205 (E_RNA) where: Base-Base interactions energy: -165.314 where: short stacking energy: -63.956 Base-Backbone interact. energy: -1.987 local terms energy: -80.158082 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -98.370000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.370000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.370000 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -31.341 Base-Backbone interact. energy: -0.117 local terms energy: -56.492850 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -5.668 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -94.566912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.566912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.566912 (E_RNA) where: Base-Base interactions energy: -32.995 where: short stacking energy: -28.658 Base-Backbone interact. energy: -0.147 local terms energy: -61.424592 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -3.139 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -105.273976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.273976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.273976 (E_RNA) where: Base-Base interactions energy: -55.513 where: short stacking energy: -20.737 Base-Backbone interact. energy: 3.418 local terms energy: -53.179129 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -141.500628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.500628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.500628 (E_RNA) where: Base-Base interactions energy: -79.711 where: short stacking energy: -39.113 Base-Backbone interact. energy: -0.105 local terms energy: -61.684393 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -4.525 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -72.352622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.352622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.352622 (E_RNA) where: Base-Base interactions energy: -26.134 where: short stacking energy: -16.042 Base-Backbone interact. energy: -1.077 local terms energy: -45.140907 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: 5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -265.963933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.963933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.963933 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.045 local terms energy: -85.152965 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -22.230 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -263.620008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.620008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.620008 (E_RNA) where: Base-Base interactions energy: -173.480 where: short stacking energy: -78.780 Base-Backbone interact. energy: -1.092 local terms energy: -89.048513 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -21.375 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -241.356571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.356571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.356571 (E_RNA) where: Base-Base interactions energy: -158.354 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.118 local terms energy: -82.884873 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -238.007332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.007332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.007332 (E_RNA) where: Base-Base interactions energy: -167.634 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.082 local terms energy: -70.291409 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -242.411031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.411031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.411031 (E_RNA) where: Base-Base interactions energy: -152.348 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.005 local terms energy: -90.058055 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -23.500 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -106.994221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.994221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.994221 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -43.329 Base-Backbone interact. energy: -0.199 local terms energy: -62.477653 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -97.445587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.445587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.445587 (E_RNA) where: Base-Base interactions energy: -40.744 where: short stacking energy: -35.784 Base-Backbone interact. energy: 0.368 local terms energy: -57.069684 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -151.112503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.112503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.112503 (E_RNA) where: Base-Base interactions energy: -100.766 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.573 local terms energy: -49.774235 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -9.737 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -94.541426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.541426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.541426 (E_RNA) where: Base-Base interactions energy: -36.241 where: short stacking energy: -25.811 Base-Backbone interact. energy: -0.653 local terms energy: -57.647357 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -87.154127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.154127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.154127 (E_RNA) where: Base-Base interactions energy: -32.760 where: short stacking energy: -24.503 Base-Backbone interact. energy: -0.106 local terms energy: -54.287374 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -257.920556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.920556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.920556 (E_RNA) where: Base-Base interactions energy: -169.604 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.002 local terms energy: -88.315065 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -262.598116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.598116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.598116 (E_RNA) where: Base-Base interactions energy: -173.272 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.093 local terms energy: -89.232974 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -251.685603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.685603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.685603 (E_RNA) where: Base-Base interactions energy: -164.394 where: short stacking energy: -73.638 Base-Backbone interact. energy: -0.008 local terms energy: -87.283336 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -241.647358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.647358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.647358 (E_RNA) where: Base-Base interactions energy: -156.622 where: short stacking energy: -66.882 Base-Backbone interact. energy: -0.428 local terms energy: -84.597440 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -212.619858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.619858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.619858 (E_RNA) where: Base-Base interactions energy: -125.989 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.787 local terms energy: -85.844159 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -99.683605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.683605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.683605 (E_RNA) where: Base-Base interactions energy: -34.092 where: short stacking energy: -34.092 Base-Backbone interact. energy: -0.034 local terms energy: -65.557366 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.173 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -162.065138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.065138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.065138 (E_RNA) where: Base-Base interactions energy: -96.588 where: short stacking energy: -51.716 Base-Backbone interact. energy: -0.034 local terms energy: -65.442964 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -11.818 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: 326 Temperature: 1.250000 Total energy: -84.277327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.277327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.277327 (E_RNA) where: Base-Base interactions energy: -34.783 where: short stacking energy: -20.512 Base-Backbone interact. energy: -0.170 local terms energy: -49.323802 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: 3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -90.528764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.528764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.528764 (E_RNA) where: Base-Base interactions energy: -33.520 where: short stacking energy: -33.520 Base-Backbone interact. energy: -0.100 local terms energy: -56.907989 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -100.088973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.088973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.088973 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -28.924 Base-Backbone interact. energy: -0.062 local terms energy: -51.856577 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -267.021792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.021792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.021792 (E_RNA) where: Base-Base interactions energy: -175.341 where: short stacking energy: -77.290 Base-Backbone interact. energy: 1.365 local terms energy: -93.046024 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -21.184 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -244.964331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.964331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964331 (E_RNA) where: Base-Base interactions energy: -156.992 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.019 local terms energy: -87.953489 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -256.060262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.060262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.060262 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -65.308 Base-Backbone interact. energy: -0.197 local terms energy: -88.532476 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -230.005766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.005766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.005766 (E_RNA) where: Base-Base interactions energy: -153.939 where: short stacking energy: -50.076 Base-Backbone interact. energy: -0.067 local terms energy: -76.000138 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -217.063700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.063700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.063700 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -68.416 Base-Backbone interact. energy: -0.033 local terms energy: -75.510653 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -8.775 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -177.721254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.721254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.721254 (E_RNA) where: Base-Base interactions energy: -100.387 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.060 local terms energy: -77.274331 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -98.429711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.429711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.429711 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -36.318 Base-Backbone interact. energy: -0.101 local terms energy: -57.708735 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -100.785619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.785619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.785619 (E_RNA) where: Base-Base interactions energy: -41.419 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.302 local terms energy: -59.064258 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -85.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.925681 (E_RNA) where: Base-Base interactions energy: -33.342 where: short stacking energy: -28.568 Base-Backbone interact. energy: -0.196 local terms energy: -52.387281 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -4.866 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -83.732094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.732094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.732094 (E_RNA) where: Base-Base interactions energy: -29.877 where: short stacking energy: -27.487 Base-Backbone interact. energy: -0.292 local terms energy: -53.562951 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -272.908463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.908463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.908463 (E_RNA) where: Base-Base interactions energy: -181.084 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.002 local terms energy: -91.822059 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -24.793 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -254.273103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.273103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.273103 (E_RNA) where: Base-Base interactions energy: -158.466 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.000 local terms energy: -95.806966 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -243.991161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.991161 (E_RNA) where: Base-Base interactions energy: -158.049 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.223 local terms energy: -85.719727 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.202 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -248.066074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.066074 (E_RNA) where: Base-Base interactions energy: -163.461 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.319 local terms energy: -84.286423 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -224.903723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.903723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.903723 (E_RNA) where: Base-Base interactions energy: -138.481 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.279 local terms energy: -86.144047 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -176.353793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.353793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.353793 (E_RNA) where: Base-Base interactions energy: -109.298 where: short stacking energy: -52.819 Base-Backbone interact. energy: 0.162 local terms energy: -67.218381 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -102.040537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.040537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.040537 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.432 local terms energy: -62.615218 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -97.620305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.620305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.620305 (E_RNA) where: Base-Base interactions energy: -35.725 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.279 local terms energy: -61.616270 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -90.910364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910364 (E_RNA) where: Base-Base interactions energy: -33.082 where: short stacking energy: -25.902 Base-Backbone interact. energy: -0.114 local terms energy: -57.714227 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -112.454872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.454872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.454872 (E_RNA) where: Base-Base interactions energy: -58.680 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.133 local terms energy: -53.641579 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -264.685524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.685524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.685524 (E_RNA) where: Base-Base interactions energy: -168.756 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.152 local terms energy: -95.777118 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -263.862822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.862822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.862822 (E_RNA) where: Base-Base interactions energy: -174.624 where: short stacking energy: -70.159 Base-Backbone interact. energy: -1.720 local terms energy: -87.518633 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -245.405792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.405792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.405792 (E_RNA) where: Base-Base interactions energy: -165.668 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.005 local terms energy: -79.733244 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -248.488973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.488973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.488973 (E_RNA) where: Base-Base interactions energy: -160.996 where: short stacking energy: -77.101 Base-Backbone interact. energy: -1.155 local terms energy: -86.338009 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -215.698745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.698745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.698745 (E_RNA) where: Base-Base interactions energy: -135.281 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.096 local terms energy: -80.322243 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -102.011506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.011506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.011506 (E_RNA) where: Base-Base interactions energy: -33.626 where: short stacking energy: -33.626 Base-Backbone interact. energy: -0.086 local terms energy: -68.299957 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -169.809626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.809626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.809626 (E_RNA) where: Base-Base interactions energy: -108.357 where: short stacking energy: -37.345 Base-Backbone interact. energy: 0.822 local terms energy: -62.274640 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -93.366640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.366640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.366640 (E_RNA) where: Base-Base interactions energy: -38.631 where: short stacking energy: -26.094 Base-Backbone interact. energy: -0.241 local terms energy: -54.494151 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -6.642 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -95.137035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.137035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.137035 (E_RNA) where: Base-Base interactions energy: -36.682 where: short stacking energy: -27.384 Base-Backbone interact. energy: -0.263 local terms energy: -58.192117 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -89.434434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.434434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.434434 (E_RNA) where: Base-Base interactions energy: -32.279 where: short stacking energy: -19.222 Base-Backbone interact. energy: -0.230 local terms energy: -56.924977 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -266.528167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.528167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.528167 (E_RNA) where: Base-Base interactions energy: -172.540 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.764 local terms energy: -93.223934 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -254.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.563759 (E_RNA) where: Base-Base interactions energy: -164.519 where: short stacking energy: -79.383 Base-Backbone interact. energy: -1.095 local terms energy: -88.949606 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -251.010841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.010841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.010841 (E_RNA) where: Base-Base interactions energy: -164.664 where: short stacking energy: -73.405 Base-Backbone interact. energy: -1.014 local terms energy: -85.332471 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -12.092 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -237.659248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.659248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.659248 (E_RNA) where: Base-Base interactions energy: -149.527 where: short stacking energy: -74.897 Base-Backbone interact. energy: -0.015 local terms energy: -88.117647 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -224.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.737828 (E_RNA) where: Base-Base interactions energy: -141.369 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.017 local terms energy: -83.352362 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -98.839261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.839261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.839261 (E_RNA) where: Base-Base interactions energy: -35.440 where: short stacking energy: -28.202 Base-Backbone interact. energy: -0.108 local terms energy: -63.291345 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -161.291513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.291513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.291513 (E_RNA) where: Base-Base interactions energy: -97.568 where: short stacking energy: -49.696 Base-Backbone interact. energy: -0.283 local terms energy: -63.440631 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -90.762002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.762002 (E_RNA) where: Base-Base interactions energy: -28.365 where: short stacking energy: -25.656 Base-Backbone interact. energy: 0.666 local terms energy: -63.063599 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -92.636995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.636995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.636995 (E_RNA) where: Base-Base interactions energy: -28.771 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.883 local terms energy: -62.983332 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: 0.388 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -105.391276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.391276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391276 (E_RNA) where: Base-Base interactions energy: -53.059 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.704 local terms energy: -51.628302 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -258.230718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.230718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.230718 (E_RNA) where: Base-Base interactions energy: -170.613 where: short stacking energy: -82.819 Base-Backbone interact. energy: -0.097 local terms energy: -87.520682 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -10.472 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -255.427554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.427554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.427554 (E_RNA) where: Base-Base interactions energy: -165.586 where: short stacking energy: -66.345 Base-Backbone interact. energy: -0.153 local terms energy: -89.689199 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -255.902504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.902504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.902504 (E_RNA) where: Base-Base interactions energy: -162.066 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.102 local terms energy: -93.734249 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -238.987981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.987981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.987981 (E_RNA) where: Base-Base interactions energy: -154.411 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.845 local terms energy: -83.731499 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -233.362633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.362633 (E_RNA) where: Base-Base interactions energy: -153.178 where: short stacking energy: -66.547 Base-Backbone interact. energy: -0.019 local terms energy: -80.165792 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -143.884805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.884805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.884805 (E_RNA) where: Base-Base interactions energy: -84.485 where: short stacking energy: -41.737 Base-Backbone interact. energy: -1.090 local terms energy: -58.310036 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -92.998292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.998292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.998292 (E_RNA) where: Base-Base interactions energy: -35.676 where: short stacking energy: -35.676 Base-Backbone interact. energy: -0.077 local terms energy: -57.245145 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -93.622404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.622404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.622404 (E_RNA) where: Base-Base interactions energy: -31.144 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.048 local terms energy: -62.430757 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -93.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.856589 (E_RNA) where: Base-Base interactions energy: -28.549 where: short stacking energy: -28.357 Base-Backbone interact. energy: 0.100 local terms energy: -65.406959 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -86.604888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.604888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.604888 (E_RNA) where: Base-Base interactions energy: -29.575 where: short stacking energy: -20.603 Base-Backbone interact. energy: -0.905 local terms energy: -56.125384 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -269.505062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.505062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.505062 (E_RNA) where: Base-Base interactions energy: -183.110 where: short stacking energy: -77.911 Base-Backbone interact. energy: -0.174 local terms energy: -86.221703 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -22.560 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -258.753832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.753832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.753832 (E_RNA) where: Base-Base interactions energy: -175.808 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.768 local terms energy: -82.178171 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -218.260838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.260838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.260838 (E_RNA) where: Base-Base interactions energy: -144.252 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.640 local terms energy: -73.368465 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -16.215 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -241.063676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.063676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.063676 (E_RNA) where: Base-Base interactions energy: -158.200 where: short stacking energy: -76.451 Base-Backbone interact. energy: 0.459 local terms energy: -83.323393 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -244.169695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.169695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.169695 (E_RNA) where: Base-Base interactions energy: -166.153 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.426 local terms energy: -77.589922 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -23.089 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -122.751118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.751118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.751118 (E_RNA) where: Base-Base interactions energy: -64.201 where: short stacking energy: -31.624 Base-Backbone interact. energy: -0.493 local terms energy: -58.057748 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -6.438 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -115.636512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.636512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.636512 (E_RNA) where: Base-Base interactions energy: -64.253 where: short stacking energy: -30.755 Base-Backbone interact. energy: 0.305 local terms energy: -51.687900 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -2.031 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -94.521189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.521189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.521189 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.041 local terms energy: -57.414017 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -88.583215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.583215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.583215 (E_RNA) where: Base-Base interactions energy: -32.996 where: short stacking energy: -17.426 Base-Backbone interact. energy: -0.999 local terms energy: -54.587795 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: 1.462 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -86.720653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.720653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.720653 (E_RNA) where: Base-Base interactions energy: -28.790 where: short stacking energy: -12.132 Base-Backbone interact. energy: -0.584 local terms energy: -57.346863 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -263.434440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.434440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.434440 (E_RNA) where: Base-Base interactions energy: -175.363 where: short stacking energy: -72.672 Base-Backbone interact. energy: 0.053 local terms energy: -88.123862 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -247.136850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.136850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.136850 (E_RNA) where: Base-Base interactions energy: -163.780 where: short stacking energy: -72.318 Base-Backbone interact. energy: -0.129 local terms energy: -83.228300 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -23.400 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: 333 Temperature: 1.000000 Total energy: -213.206803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.206803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.206803 (E_RNA) where: Base-Base interactions energy: -128.776 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.038 local terms energy: -84.393014 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -244.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534328 (E_RNA) where: Base-Base interactions energy: -156.865 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.088 local terms energy: -87.581975 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -213.731008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.731008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.731008 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.328 local terms energy: -77.607886 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -117.026826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.026826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.026826 (E_RNA) where: Base-Base interactions energy: -61.574 where: short stacking energy: -46.687 Base-Backbone interact. energy: 0.598 local terms energy: -56.050882 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -112.500538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.500538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.500538 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.263 local terms energy: -63.482521 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -98.227300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.227300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.227300 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -30.548 Base-Backbone interact. energy: -0.664 local terms energy: -56.866417 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -3.740 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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -80.493517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.493517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.493517 (E_RNA) where: Base-Base interactions energy: -32.196 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.384 local terms energy: -47.913284 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -75.031229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.031229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.031229 (E_RNA) where: Base-Base interactions energy: -23.389 where: short stacking energy: -13.562 Base-Backbone interact. energy: 0.418 local terms energy: -52.060133 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -262.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.332116 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.823 local terms energy: -87.291745 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -23.611 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -255.217634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.217634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.217634 (E_RNA) where: Base-Base interactions energy: -165.559 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.103 local terms energy: -89.555125 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -233.318087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.318087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.318087 (E_RNA) where: Base-Base interactions energy: -148.194 where: short stacking energy: -68.442 Base-Backbone interact. energy: 0.045 local terms energy: -85.168870 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -202.294024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.294024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.294024 (E_RNA) where: Base-Base interactions energy: -122.164 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.068 local terms energy: -80.062240 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -21.610 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -253.149252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.149252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.149252 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -78.628 Base-Backbone interact. energy: -0.058 local terms energy: -91.552130 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -27.161 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -123.815564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.815564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.815564 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -30.168 Base-Backbone interact. energy: -0.636 local terms energy: -62.060618 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -96.291277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.291277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.291277 (E_RNA) where: Base-Base interactions energy: -32.012 where: short stacking energy: -29.870 Base-Backbone interact. energy: 5.709 local terms energy: -69.988795 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -4.875 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -97.999610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.999610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.999610 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -34.724 Base-Backbone interact. energy: -0.105 local terms energy: -63.171146 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -83.947622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.947622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.947622 (E_RNA) where: Base-Base interactions energy: -22.306 where: short stacking energy: -22.306 Base-Backbone interact. energy: -0.651 local terms energy: -60.990742 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -0.298 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -90.651965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.651965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.651965 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -24.241 Base-Backbone interact. energy: 1.079 local terms energy: -56.724145 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -6.472 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -267.071243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.071243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.071243 (E_RNA) where: Base-Base interactions energy: -175.847 where: short stacking energy: -75.177 Base-Backbone interact. energy: -0.106 local terms energy: -91.118237 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -269.413008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.413008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.413008 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.172 local terms energy: -91.699548 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -239.409380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.409380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.409380 (E_RNA) where: Base-Base interactions energy: -152.212 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.068 local terms energy: -87.130093 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -256.518823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.518823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.518823 (E_RNA) where: Base-Base interactions energy: -165.387 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.282 local terms energy: -90.850041 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -200.781433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.781433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.781433 (E_RNA) where: Base-Base interactions energy: -127.596 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.176 local terms energy: -73.009421 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -110.299293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.299293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.299293 (E_RNA) where: Base-Base interactions energy: -51.312 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.184 local terms energy: -58.803237 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -4.112 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -151.705637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.705637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.705637 (E_RNA) where: Base-Base interactions energy: -74.871 where: short stacking energy: -50.658 Base-Backbone interact. energy: -0.021 local terms energy: -76.813608 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -83.890484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.890484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.890484 (E_RNA) where: Base-Base interactions energy: -24.992 where: short stacking energy: -22.489 Base-Backbone interact. energy: -0.178 local terms energy: -58.719786 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: 2.035 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -88.778455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.778455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.778455 (E_RNA) where: Base-Base interactions energy: -34.406 where: short stacking energy: -32.560 Base-Backbone interact. energy: 2.597 local terms energy: -56.969498 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -92.739629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.739629 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -24.865 Base-Backbone interact. energy: -0.917 local terms energy: -48.442645 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -8.731 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -267.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.553008 (E_RNA) where: Base-Base interactions energy: -175.631 where: short stacking energy: -74.380 Base-Backbone interact. energy: -0.286 local terms energy: -91.636046 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -257.603485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.603485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.603485 (E_RNA) where: Base-Base interactions energy: -171.805 where: short stacking energy: -71.472 Base-Backbone interact. energy: -0.334 local terms energy: -85.464000 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -245.010025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.010025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.010025 (E_RNA) where: Base-Base interactions energy: -159.011 where: short stacking energy: -73.956 Base-Backbone interact. energy: -0.169 local terms energy: -85.829833 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -250.719664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.719664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.719664 (E_RNA) where: Base-Base interactions energy: -161.263 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.197 local terms energy: -89.258907 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -194.822083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.822083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.822083 (E_RNA) where: Base-Base interactions energy: -121.997 where: short stacking energy: -50.036 Base-Backbone interact. energy: -1.186 local terms energy: -71.639649 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -10.432 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -103.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.815703 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -30.987 Base-Backbone interact. energy: 1.045 local terms energy: -55.973257 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -0.803 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -93.961731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.961731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.961731 (E_RNA) where: Base-Base interactions energy: -32.974 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.182 local terms energy: -60.805783 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -1.496 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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -93.423588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.423588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.423588 (E_RNA) where: Base-Base interactions energy: -35.304 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.334 local terms energy: -57.784761 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -91.407183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.407183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.407183 (E_RNA) where: Base-Base interactions energy: -33.556 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.367 local terms energy: -57.484761 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -86.720006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.720006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.720006 (E_RNA) where: Base-Base interactions energy: -29.869 where: short stacking energy: -29.869 Base-Backbone interact. energy: -0.188 local terms energy: -56.663287 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -8.734 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -259.698752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.698752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.698752 (E_RNA) where: Base-Base interactions energy: -166.777 where: short stacking energy: -74.338 Base-Backbone interact. energy: -0.185 local terms energy: -92.736835 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -260.815421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.815421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.815421 (E_RNA) where: Base-Base interactions energy: -173.325 where: short stacking energy: -70.156 Base-Backbone interact. energy: -1.127 local terms energy: -86.362955 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -236.841533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.841533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.841533 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -68.989 Base-Backbone interact. energy: 0.299 local terms energy: -79.921855 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -249.303844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.303844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.303844 (E_RNA) where: Base-Base interactions energy: -156.101 where: short stacking energy: -71.083 Base-Backbone interact. energy: -0.002 local terms energy: -93.201500 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -199.122478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.122478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.122478 (E_RNA) where: Base-Base interactions energy: -120.497 where: short stacking energy: -64.001 Base-Backbone interact. energy: -0.066 local terms energy: -78.559729 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -105.678436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.678436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.678436 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -36.977 Base-Backbone interact. energy: 0.006 local terms energy: -65.255266 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -96.738766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.738766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.738766 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.164 local terms energy: -59.589001 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -3.883 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: 337 Temperature: 1.250000 Total energy: -96.127496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.127496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.127496 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.270 local terms energy: -50.621580 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: 3.246 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -98.046043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.046043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.046043 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -33.937 Base-Backbone interact. energy: 0.757 local terms energy: -61.724124 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -84.748350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.748350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.748350 (E_RNA) where: Base-Base interactions energy: -26.336 where: short stacking energy: -26.336 Base-Backbone interact. energy: -0.104 local terms energy: -58.308716 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -262.700948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.700948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.700948 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.718 local terms energy: -81.820705 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -251.099789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.099789 (E_RNA) where: Base-Base interactions energy: -163.663 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.999 local terms energy: -86.438552 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -247.788979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.788979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.788979 (E_RNA) where: Base-Base interactions energy: -160.215 where: short stacking energy: -76.213 Base-Backbone interact. energy: -0.827 local terms energy: -86.746491 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -247.630710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.630710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.630710 (E_RNA) where: Base-Base interactions energy: -158.200 where: short stacking energy: -76.253 Base-Backbone interact. energy: 0.287 local terms energy: -89.717773 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -198.979041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.979041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.979041 (E_RNA) where: Base-Base interactions energy: -116.542 where: short stacking energy: -58.125 Base-Backbone interact. energy: -0.051 local terms energy: -82.386029 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -168.312553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.312553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.312553 (E_RNA) where: Base-Base interactions energy: -104.147 where: short stacking energy: -48.990 Base-Backbone interact. energy: -0.230 local terms energy: -63.935486 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -96.982251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.982251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.982251 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -35.891 Base-Backbone interact. energy: -0.075 local terms energy: -56.871973 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -97.683324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.683324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.683324 (E_RNA) where: Base-Base interactions energy: -26.876 where: short stacking energy: -26.876 Base-Backbone interact. energy: -0.108 local terms energy: -70.699577 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -99.874856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.874856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.874856 (E_RNA) where: Base-Base interactions energy: -46.368 where: short stacking energy: -19.221 Base-Backbone interact. energy: -0.811 local terms energy: -52.696011 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -94.420674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.420674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.420674 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -18.269 Base-Backbone interact. energy: -0.113 local terms energy: -53.701559 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -3.884 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -264.224689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.224689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.224689 (E_RNA) where: Base-Base interactions energy: -170.905 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.136 local terms energy: -93.183944 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -222.742487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.742487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.742487 (E_RNA) where: Base-Base interactions energy: -142.217 where: short stacking energy: -71.365 Base-Backbone interact. energy: 0.436 local terms energy: -80.961422 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -250.269576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.269576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.269576 (E_RNA) where: Base-Base interactions energy: -162.751 where: short stacking energy: -76.066 Base-Backbone interact. energy: -0.049 local terms energy: -87.469615 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -237.695663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.695663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.695663 (E_RNA) where: Base-Base interactions energy: -148.257 where: short stacking energy: -68.790 Base-Backbone interact. energy: -0.108 local terms energy: -89.330715 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -22.737 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: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -201.928591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.928591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.928591 (E_RNA) where: Base-Base interactions energy: -124.407 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.030 local terms energy: -77.491241 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -182.528734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.528734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.528734 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -56.655 Base-Backbone interact. energy: -0.243 local terms energy: -72.874669 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -12.065 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -139.500590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.500590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.500590 (E_RNA) where: Base-Base interactions energy: -80.373 where: short stacking energy: -40.060 Base-Backbone interact. energy: -0.029 local terms energy: -59.098722 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.691 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -93.564693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.564693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.564693 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -31.382 Base-Backbone interact. energy: -0.283 local terms energy: -52.896516 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -7.909 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: 339 Temperature: 1.300000 Total energy: -95.578824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.578824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.578824 (E_RNA) where: Base-Base interactions energy: -49.075 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.365 local terms energy: -46.138468 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -80.451608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.451608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.451608 (E_RNA) where: Base-Base interactions energy: -33.882 where: short stacking energy: -22.071 Base-Backbone interact. energy: -0.641 local terms energy: -45.928892 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -259.653656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.653656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.653656 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -76.795 Base-Backbone interact. energy: -1.047 local terms energy: -91.733709 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -25.068 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -265.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.573430 (E_RNA) where: Base-Base interactions energy: -168.555 where: short stacking energy: -81.048 Base-Backbone interact. energy: -1.154 local terms energy: -95.864405 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -23.115 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -258.328491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.328491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.328491 (E_RNA) where: Base-Base interactions energy: -173.017 where: short stacking energy: -75.874 Base-Backbone interact. energy: -1.185 local terms energy: -84.125845 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -24.369 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -237.844483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.844483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.844483 (E_RNA) where: Base-Base interactions energy: -157.434 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.352 local terms energy: -80.058684 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -190.080340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.080340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.080340 (E_RNA) where: Base-Base interactions energy: -129.072 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.035 local terms energy: -60.973908 where: bonds (distance) C4'-P energy: -6.076 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -198.665433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.665433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.665433 (E_RNA) where: Base-Base interactions energy: -121.261 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.739 local terms energy: -76.665543 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -94.397490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397490 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.537 local terms energy: -54.677401 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -3.071 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: 340 Temperature: 1.250000 Total energy: -98.503298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.503298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.503298 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.780 local terms energy: -57.292998 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -89.885937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.885937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.885937 (E_RNA) where: Base-Base interactions energy: -34.391 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.014 local terms energy: -55.480258 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -89.465905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.465905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.465905 (E_RNA) where: Base-Base interactions energy: -23.734 where: short stacking energy: -22.512 Base-Backbone interact. energy: 0.057 local terms energy: -65.789112 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -4.572 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -262.169127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.169127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.169127 (E_RNA) where: Base-Base interactions energy: -175.718 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.500 local terms energy: -85.951333 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -263.558261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.558261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.558261 (E_RNA) where: Base-Base interactions energy: -176.072 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.118 local terms energy: -87.368077 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -22.955 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -255.475103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.475103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.475103 (E_RNA) where: Base-Base interactions energy: -162.704 where: short stacking energy: -72.102 Base-Backbone interact. energy: -0.815 local terms energy: -91.956520 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -23.289 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -206.800877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.800877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.800877 (E_RNA) where: Base-Base interactions energy: -128.439 where: short stacking energy: -69.043 Base-Backbone interact. energy: -0.211 local terms energy: -78.150251 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -13.039 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -224.988095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.988095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.988095 (E_RNA) where: Base-Base interactions energy: -153.305 where: short stacking energy: -70.079 Base-Backbone interact. energy: -0.107 local terms energy: -71.576325 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -212.947644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.947644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.947644 (E_RNA) where: Base-Base interactions energy: -138.389 where: short stacking energy: -65.599 Base-Backbone interact. energy: -0.111 local terms energy: -74.447733 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -18.501 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -103.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996951 (E_RNA) where: Base-Base interactions energy: -37.802 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.130 local terms energy: -66.064215 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -9.154 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: 341 Temperature: 1.250000 Total energy: -93.698604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.698604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.698604 (E_RNA) where: Base-Base interactions energy: -31.268 where: short stacking energy: -27.303 Base-Backbone interact. energy: 1.125 local terms energy: -63.555594 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -91.662677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.662677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.662677 (E_RNA) where: Base-Base interactions energy: -27.959 where: short stacking energy: -18.555 Base-Backbone interact. energy: -0.227 local terms energy: -63.476548 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -79.239792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.239792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.239792 (E_RNA) where: Base-Base interactions energy: -24.557 where: short stacking energy: -23.086 Base-Backbone interact. energy: -0.255 local terms energy: -54.428094 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -259.482786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.482786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.482786 (E_RNA) where: Base-Base interactions energy: -171.170 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.106 local terms energy: -88.206711 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -250.723674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.723674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.723674 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -85.356 Base-Backbone interact. energy: -0.015 local terms energy: -88.730406 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -211.381612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.381612 (E_RNA) where: Base-Base interactions energy: -130.681 where: short stacking energy: -62.557 Base-Backbone interact. energy: 1.307 local terms energy: -82.008373 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -259.350015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.350015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350015 (E_RNA) where: Base-Base interactions energy: -179.110 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.067 local terms energy: -80.173518 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -219.962882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.962882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.962882 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.930 local terms energy: -75.743804 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -208.515592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.515592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.515592 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -62.960 Base-Backbone interact. energy: -0.180 local terms energy: -72.833265 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -94.969994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.969994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.969994 (E_RNA) where: Base-Base interactions energy: -30.612 where: short stacking energy: -29.877 Base-Backbone interact. energy: -0.206 local terms energy: -64.152191 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -6.276 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -95.820375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.820375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.820375 (E_RNA) where: Base-Base interactions energy: -25.964 where: short stacking energy: -23.049 Base-Backbone interact. energy: 0.029 local terms energy: -69.884730 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -93.393032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.393032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.393032 (E_RNA) where: Base-Base interactions energy: -34.468 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.166 local terms energy: -58.759362 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -95.811538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.811538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.811538 (E_RNA) where: Base-Base interactions energy: -31.236 where: short stacking energy: -25.084 Base-Backbone interact. energy: -0.298 local terms energy: -64.277678 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -9.712 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: 343 Temperature: 0.900000 Total energy: -262.019638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.019638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.019638 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -74.408 Base-Backbone interact. energy: -1.153 local terms energy: -87.916784 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -245.826607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826607 (E_RNA) where: Base-Base interactions energy: -158.388 where: short stacking energy: -75.392 Base-Backbone interact. energy: -0.134 local terms energy: -87.304318 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -27.027 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -207.971296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.971296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.971296 (E_RNA) where: Base-Base interactions energy: -117.653 where: short stacking energy: -57.700 Base-Backbone interact. energy: -0.017 local terms energy: -90.300847 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -239.554077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.554077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.554077 (E_RNA) where: Base-Base interactions energy: -151.921 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.003 local terms energy: -87.630050 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -246.038505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.038505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.038505 (E_RNA) where: Base-Base interactions energy: -158.024 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.127 local terms energy: -87.887080 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -23.506 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -204.469065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.469065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.469065 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.223 local terms energy: -74.022820 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -19.370 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -117.369273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.369273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.369273 (E_RNA) where: Base-Base interactions energy: -51.501 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.173 local terms energy: -65.695905 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -3.784 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -93.706305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.706305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.706305 (E_RNA) where: Base-Base interactions energy: -29.604 where: short stacking energy: -25.719 Base-Backbone interact. energy: -0.164 local terms energy: -63.938183 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -83.322729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.322729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.322729 (E_RNA) where: Base-Base interactions energy: -28.606 where: short stacking energy: -28.460 Base-Backbone interact. energy: -0.049 local terms energy: -54.668141 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -97.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544445 (E_RNA) where: Base-Base interactions energy: -40.310 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.105 local terms energy: -57.129582 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -265.810775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.810775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.810775 (E_RNA) where: Base-Base interactions energy: -166.228 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.016 local terms energy: -99.566789 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -256.772397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.772397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.772397 (E_RNA) where: Base-Base interactions energy: -170.238 where: short stacking energy: -69.543 Base-Backbone interact. energy: 0.115 local terms energy: -86.649531 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -253.618253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.618253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.618253 (E_RNA) where: Base-Base interactions energy: -160.691 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.717 local terms energy: -92.210639 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -200.420933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.420933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.420933 (E_RNA) where: Base-Base interactions energy: -125.932 where: short stacking energy: -64.316 Base-Backbone interact. energy: -0.769 local terms energy: -73.720059 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -241.526540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.526540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.526540 (E_RNA) where: Base-Base interactions energy: -154.135 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.025 local terms energy: -87.366746 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -20.994 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: 344 Temperature: 1.150000 Total energy: -205.333044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.333044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.333044 (E_RNA) where: Base-Base interactions energy: -131.214 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.130 local terms energy: -73.988743 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -123.094246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.094246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.094246 (E_RNA) where: Base-Base interactions energy: -58.403 where: short stacking energy: -31.405 Base-Backbone interact. energy: 0.525 local terms energy: -65.216797 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -98.779295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.779295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.779295 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.200 local terms energy: -63.497175 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -82.316367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.316367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.316367 (E_RNA) where: Base-Base interactions energy: -37.152 where: short stacking energy: -28.142 Base-Backbone interact. energy: -1.023 local terms energy: -44.141087 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -83.500795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.500795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.500795 (E_RNA) where: Base-Base interactions energy: -30.045 where: short stacking energy: -30.045 Base-Backbone interact. energy: -0.095 local terms energy: -53.360502 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -254.795854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.795854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.795854 (E_RNA) where: Base-Base interactions energy: -165.052 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.164 local terms energy: -89.580426 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -256.166107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.166107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.166107 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -71.614 Base-Backbone interact. energy: -0.134 local terms energy: -88.281226 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -21.206 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -238.142782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.142782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.142782 (E_RNA) where: Base-Base interactions energy: -158.662 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.094 local terms energy: -79.386559 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -246.175165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175165 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -70.894 Base-Backbone interact. energy: -0.292 local terms energy: -76.775434 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -179.834006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834006 (E_RNA) where: Base-Base interactions energy: -115.805 where: short stacking energy: -57.238 Base-Backbone interact. energy: -0.087 local terms energy: -63.941738 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -219.659576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.659576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.659576 (E_RNA) where: Base-Base interactions energy: -140.234 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.423 local terms energy: -79.002565 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -19.818 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -98.958727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.958727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.958727 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.428 local terms energy: -55.253048 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -101.618976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.618976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.618976 (E_RNA) where: Base-Base interactions energy: -43.925 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.117 local terms energy: -57.576845 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -101.270272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.270272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.270272 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -26.648 Base-Backbone interact. energy: -0.025 local terms energy: -56.282400 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -83.818897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.818897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.818897 (E_RNA) where: Base-Base interactions energy: -20.302 where: short stacking energy: -19.846 Base-Backbone interact. energy: -0.206 local terms energy: -63.310907 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -269.313852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313852 (E_RNA) where: Base-Base interactions energy: -173.515 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.802 local terms energy: -94.997401 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -253.270297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.270297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.270297 (E_RNA) where: Base-Base interactions energy: -164.869 where: short stacking energy: -77.070 Base-Backbone interact. energy: -0.251 local terms energy: -88.150397 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -248.064878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.064878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.064878 (E_RNA) where: Base-Base interactions energy: -162.118 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.305 local terms energy: -85.642338 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -229.818443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.818443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.818443 (E_RNA) where: Base-Base interactions energy: -145.187 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.124 local terms energy: -84.507400 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -235.626426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.626426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.626426 (E_RNA) where: Base-Base interactions energy: -151.563 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.008 local terms energy: -84.055591 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -152.877933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.877933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.877933 (E_RNA) where: Base-Base interactions energy: -72.984 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.021 local terms energy: -79.873243 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -99.309128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.309128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.309128 (E_RNA) where: Base-Base interactions energy: -35.317 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.205 local terms energy: -63.787615 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -11.454 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -110.182315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.182315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.182315 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -40.778 Base-Backbone interact. energy: -0.045 local terms energy: -69.358865 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -6.450 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: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -95.114481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.114481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.114481 (E_RNA) where: Base-Base interactions energy: -34.936 where: short stacking energy: -23.616 Base-Backbone interact. energy: 1.357 local terms energy: -61.535351 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -97.562509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.562509 (E_RNA) where: Base-Base interactions energy: -58.027 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.250 local terms energy: -39.286241 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -5.583 flat angles P-C4'-P energy: -6.818 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -268.461230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461230 (E_RNA) where: Base-Base interactions energy: -175.537 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.750 local terms energy: -92.174167 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -258.664942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.664942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.664942 (E_RNA) where: Base-Base interactions energy: -174.067 where: short stacking energy: -70.171 Base-Backbone interact. energy: -0.862 local terms energy: -83.736661 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -258.040449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.040449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.040449 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.056 local terms energy: -94.123968 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -247.125321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.125321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.125321 (E_RNA) where: Base-Base interactions energy: -162.342 where: short stacking energy: -74.021 Base-Backbone interact. energy: 1.492 local terms energy: -86.274590 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -220.607790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.607790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.607790 (E_RNA) where: Base-Base interactions energy: -139.629 where: short stacking energy: -62.751 Base-Backbone interact. energy: -0.742 local terms energy: -80.236098 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -107.160464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.160464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.160464 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -33.279 Base-Backbone interact. energy: -0.050 local terms energy: -62.908374 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -108.782488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.782488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.782488 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.180 local terms energy: -65.763232 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -85.967680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.967680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.967680 (E_RNA) where: Base-Base interactions energy: -21.980 where: short stacking energy: -20.392 Base-Backbone interact. energy: -0.069 local terms energy: -63.918916 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -88.942471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.942471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.942471 (E_RNA) where: Base-Base interactions energy: -29.288 where: short stacking energy: -29.288 Base-Backbone interact. energy: 0.848 local terms energy: -60.501845 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -94.572588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.572588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.572588 (E_RNA) where: Base-Base interactions energy: -38.817 where: short stacking energy: -26.650 Base-Backbone interact. energy: -2.392 local terms energy: -53.364006 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -258.868522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.868522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868522 (E_RNA) where: Base-Base interactions energy: -170.571 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.206 local terms energy: -88.091290 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -18.993 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -256.309802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.309802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.309802 (E_RNA) where: Base-Base interactions energy: -177.255 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.202 local terms energy: -78.852756 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -23.116 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -261.822154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.822154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.822154 (E_RNA) where: Base-Base interactions energy: -164.196 where: short stacking energy: -79.182 Base-Backbone interact. energy: 0.207 local terms energy: -97.832539 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -256.438740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.438740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.438740 (E_RNA) where: Base-Base interactions energy: -160.328 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.811 local terms energy: -95.299778 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -27.121 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -244.691489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.691489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.691489 (E_RNA) where: Base-Base interactions energy: -151.385 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.799 local terms energy: -92.507954 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -24.409 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -126.722145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.722145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.722145 (E_RNA) where: Base-Base interactions energy: -52.919 where: short stacking energy: -43.595 Base-Backbone interact. energy: -0.171 local terms energy: -73.632757 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -97.692733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.692733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.692733 (E_RNA) where: Base-Base interactions energy: -36.536 where: short stacking energy: -20.150 Base-Backbone interact. energy: -0.681 local terms energy: -60.475493 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -2.009 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -132.410325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.410325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.410325 (E_RNA) where: Base-Base interactions energy: -66.110 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.143 local terms energy: -66.157229 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -89.621403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.621403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.621403 (E_RNA) where: Base-Base interactions energy: -43.113 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.324 local terms energy: -46.185079 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -0.698 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -86.999800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.999800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.999800 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -32.945 Base-Backbone interact. energy: -0.123 local terms energy: -51.204369 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -265.334700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.334700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.334700 (E_RNA) where: Base-Base interactions energy: -170.678 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.416 local terms energy: -94.240416 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -261.410866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.410866 (E_RNA) where: Base-Base interactions energy: -176.472 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.012 local terms energy: -84.927350 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -256.851455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.851455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.851455 (E_RNA) where: Base-Base interactions energy: -161.973 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.150 local terms energy: -94.728362 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -245.554945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.554945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.554945 (E_RNA) where: Base-Base interactions energy: -159.249 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.019 local terms energy: -86.286779 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -246.073766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.073766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.073766 (E_RNA) where: Base-Base interactions energy: -158.739 where: short stacking energy: -70.259 Base-Backbone interact. energy: -0.453 local terms energy: -86.881570 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -108.782767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.782767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.782767 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.305 local terms energy: -71.364204 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -117.329178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.329178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.329178 (E_RNA) where: Base-Base interactions energy: -55.996 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.711 local terms energy: -60.621912 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -118.326490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.326490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.326490 (E_RNA) where: Base-Base interactions energy: -60.802 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.193 local terms energy: -57.331765 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -86.425507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.425507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.425507 (E_RNA) where: Base-Base interactions energy: -23.927 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.148 local terms energy: -62.351363 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -76.425700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.425700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.425700 (E_RNA) where: Base-Base interactions energy: -21.359 where: short stacking energy: -13.837 Base-Backbone interact. energy: -0.096 local terms energy: -54.971090 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -266.000568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.000568 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.002 local terms energy: -98.898886 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -257.502620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.502620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.502620 (E_RNA) where: Base-Base interactions energy: -173.873 where: short stacking energy: -77.531 Base-Backbone interact. energy: -0.013 local terms energy: -83.616503 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -249.497876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.497876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.497876 (E_RNA) where: Base-Base interactions energy: -163.496 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.354 local terms energy: -85.647313 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -243.223113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.223113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.223113 (E_RNA) where: Base-Base interactions energy: -162.037 where: short stacking energy: -70.313 Base-Backbone interact. energy: -0.131 local terms energy: -81.054553 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -222.756529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756529 (E_RNA) where: Base-Base interactions energy: -139.443 where: short stacking energy: -66.638 Base-Backbone interact. energy: -0.184 local terms energy: -83.129509 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -22.889 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -106.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.562196 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -38.777 Base-Backbone interact. energy: -1.132 local terms energy: -66.968502 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -6.813 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -121.693418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.693418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.693418 (E_RNA) where: Base-Base interactions energy: -56.909 where: short stacking energy: -49.014 Base-Backbone interact. energy: -0.114 local terms energy: -64.670597 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -6.089 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -92.580231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.580231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.580231 (E_RNA) where: Base-Base interactions energy: -31.189 where: short stacking energy: -15.767 Base-Backbone interact. energy: 2.572 local terms energy: -63.963947 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -84.569707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.569707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.569707 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.095 local terms energy: -49.715925 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -79.761401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.761401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.761401 (E_RNA) where: Base-Base interactions energy: -21.676 where: short stacking energy: -15.328 Base-Backbone interact. energy: -0.745 local terms energy: -57.340265 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -266.403539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.403539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.403539 (E_RNA) where: Base-Base interactions energy: -167.199 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.964 local terms energy: -98.240422 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -255.969444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.969444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.969444 (E_RNA) where: Base-Base interactions energy: -161.296 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.267 local terms energy: -94.406074 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -28.658 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -258.101553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.101553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.101553 (E_RNA) where: Base-Base interactions energy: -170.428 where: short stacking energy: -78.451 Base-Backbone interact. energy: -1.381 local terms energy: -86.292271 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -249.414565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.414565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.414565 (E_RNA) where: Base-Base interactions energy: -159.847 where: short stacking energy: -66.063 Base-Backbone interact. energy: -0.961 local terms energy: -88.606297 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -250.889365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.889365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.889365 (E_RNA) where: Base-Base interactions energy: -155.351 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.222 local terms energy: -95.315988 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -24.261 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: 351 Temperature: 1.150000 Total energy: -97.463239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.463239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.463239 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.219 local terms energy: -54.214813 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -105.268972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.268972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.268972 (E_RNA) where: Base-Base interactions energy: -46.736 where: short stacking energy: -37.116 Base-Backbone interact. energy: 0.138 local terms energy: -58.670446 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -93.317562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.317562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.317562 (E_RNA) where: Base-Base interactions energy: -37.567 where: short stacking energy: -37.396 Base-Backbone interact. energy: -0.358 local terms energy: -55.392553 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -2.516 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -86.752370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.752370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.752370 (E_RNA) where: Base-Base interactions energy: -28.817 where: short stacking energy: -20.107 Base-Backbone interact. energy: -0.684 local terms energy: -57.251681 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -81.950255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.950255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.950255 (E_RNA) where: Base-Base interactions energy: -22.840 where: short stacking energy: -22.021 Base-Backbone interact. energy: -0.743 local terms energy: -58.367837 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -260.138822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.138822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.138822 (E_RNA) where: Base-Base interactions energy: -169.787 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.612 local terms energy: -89.740538 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -256.953469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.953469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.953469 (E_RNA) where: Base-Base interactions energy: -165.972 where: short stacking energy: -82.998 Base-Backbone interact. energy: 0.253 local terms energy: -91.234189 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -260.828231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.828231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.828231 (E_RNA) where: Base-Base interactions energy: -170.185 where: short stacking energy: -76.175 Base-Backbone interact. energy: -0.110 local terms energy: -90.532935 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -19.203 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: 352 Temperature: 1.050000 Total energy: -251.165881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.165881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.165881 (E_RNA) where: Base-Base interactions energy: -160.961 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.347 local terms energy: -89.857703 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -236.159501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.159501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.159501 (E_RNA) where: Base-Base interactions energy: -154.577 where: short stacking energy: -66.452 Base-Backbone interact. energy: -0.002 local terms energy: -81.580132 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -19.193 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -98.887526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.887526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.887526 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.104 local terms energy: -53.588297 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -121.869234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.869234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.869234 (E_RNA) where: Base-Base interactions energy: -56.335 where: short stacking energy: -54.696 Base-Backbone interact. energy: -0.266 local terms energy: -65.267608 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -99.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.861820 (E_RNA) where: Base-Base interactions energy: -37.653 where: short stacking energy: -37.653 Base-Backbone interact. energy: -0.056 local terms energy: -62.153503 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -92.021704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.021704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.021704 (E_RNA) where: Base-Base interactions energy: -38.425 where: short stacking energy: -32.417 Base-Backbone interact. energy: 0.513 local terms energy: -54.109525 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -87.590843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.590843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.590843 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.005 local terms energy: -53.151131 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -265.469861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.469861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.469861 (E_RNA) where: Base-Base interactions energy: -173.185 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.589 local terms energy: -91.695976 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -25.732 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -252.793472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.793472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.793472 (E_RNA) where: Base-Base interactions energy: -164.780 where: short stacking energy: -75.200 Base-Backbone interact. energy: 1.149 local terms energy: -89.162307 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -254.028663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.028663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.028663 (E_RNA) where: Base-Base interactions energy: -166.644 where: short stacking energy: -86.660 Base-Backbone interact. energy: -0.241 local terms energy: -87.143386 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -254.820163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.820163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.820163 (E_RNA) where: Base-Base interactions energy: -169.751 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.021 local terms energy: -85.048420 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -23.447 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -243.681108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.681108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.681108 (E_RNA) where: Base-Base interactions energy: -171.219 where: short stacking energy: -65.876 Base-Backbone interact. energy: -0.213 local terms energy: -72.249993 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -18.111 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -136.593111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.593111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.593111 (E_RNA) where: Base-Base interactions energy: -65.461 where: short stacking energy: -40.983 Base-Backbone interact. energy: -0.120 local terms energy: -71.011330 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -106.249331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249331 (E_RNA) where: Base-Base interactions energy: -43.070 where: short stacking energy: -28.744 Base-Backbone interact. energy: -0.441 local terms energy: -62.738208 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -103.708270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.708270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.708270 (E_RNA) where: Base-Base interactions energy: -36.857 where: short stacking energy: -16.297 Base-Backbone interact. energy: -0.322 local terms energy: -66.529307 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: 1.066 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -88.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.053965 (E_RNA) where: Base-Base interactions energy: -38.591 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.246 local terms energy: -49.216215 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -89.122759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.122759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.122759 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -23.128 Base-Backbone interact. energy: -0.067 local terms energy: -59.074008 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -260.957126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.957126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.957126 (E_RNA) where: Base-Base interactions energy: -162.520 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.569 local terms energy: -97.867995 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -260.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.578912 (E_RNA) where: Base-Base interactions energy: -174.833 where: short stacking energy: -73.881 Base-Backbone interact. energy: -0.121 local terms energy: -85.625403 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -258.001797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.001797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.001797 (E_RNA) where: Base-Base interactions energy: -170.831 where: short stacking energy: -82.976 Base-Backbone interact. energy: -0.025 local terms energy: -87.145243 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -244.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.655978 (E_RNA) where: Base-Base interactions energy: -161.847 where: short stacking energy: -67.391 Base-Backbone interact. energy: -0.792 local terms energy: -82.017299 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -245.768582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.768582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.768582 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.064 local terms energy: -91.016101 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -139.329026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.329026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.329026 (E_RNA) where: Base-Base interactions energy: -70.804 where: short stacking energy: -41.079 Base-Backbone interact. energy: 3.166 local terms energy: -71.690505 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -101.329159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.329159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.329159 (E_RNA) where: Base-Base interactions energy: -36.248 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.188 local terms energy: -64.893608 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -9.292 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -101.197841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.197841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.197841 (E_RNA) where: Base-Base interactions energy: -36.317 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.164 local terms energy: -64.717309 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -4.641 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -82.414927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.414927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.414927 (E_RNA) where: Base-Base interactions energy: -26.430 where: short stacking energy: -19.071 Base-Backbone interact. energy: -0.234 local terms energy: -55.751011 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: 0.814 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: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -90.256500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.256500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.256500 (E_RNA) where: Base-Base interactions energy: -34.872 where: short stacking energy: -20.242 Base-Backbone interact. energy: -0.847 local terms energy: -54.536907 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -1.778 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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -268.252778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.252778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.252778 (E_RNA) where: Base-Base interactions energy: -181.655 where: short stacking energy: -76.767 Base-Backbone interact. energy: -0.313 local terms energy: -86.284657 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -253.597874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.597874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.597874 (E_RNA) where: Base-Base interactions energy: -162.841 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.190 local terms energy: -90.566943 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -11.706 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -253.996118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.996118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.996118 (E_RNA) where: Base-Base interactions energy: -171.969 where: short stacking energy: -69.777 Base-Backbone interact. energy: 1.208 local terms energy: -83.235426 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -22.567 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -251.246653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.246653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.246653 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.647 local terms energy: -86.707674 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -228.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.820277 (E_RNA) where: Base-Base interactions energy: -140.734 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.011 local terms energy: -88.075698 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -161.193044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.193044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.193044 (E_RNA) where: Base-Base interactions energy: -85.785 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.347 local terms energy: -75.060370 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -97.834209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.834209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.834209 (E_RNA) where: Base-Base interactions energy: -31.979 where: short stacking energy: -29.510 Base-Backbone interact. energy: -0.333 local terms energy: -65.522807 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -88.328122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.328122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.328122 (E_RNA) where: Base-Base interactions energy: -28.981 where: short stacking energy: -24.289 Base-Backbone interact. energy: 0.488 local terms energy: -59.834755 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -3.039 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: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -89.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.237971 (E_RNA) where: Base-Base interactions energy: -37.137 where: short stacking energy: -27.194 Base-Backbone interact. energy: 0.132 local terms energy: -52.232877 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -86.872781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.872781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.872781 (E_RNA) where: Base-Base interactions energy: -25.677 where: short stacking energy: -25.677 Base-Backbone interact. energy: -0.075 local terms energy: -61.120345 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -5.267 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -265.915016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.915016 (E_RNA) where: Base-Base interactions energy: -174.840 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.085 local terms energy: -90.990819 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -254.697269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.697269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.697269 (E_RNA) where: Base-Base interactions energy: -165.999 where: short stacking energy: -78.210 Base-Backbone interact. energy: -1.052 local terms energy: -87.645870 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -252.837046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.837046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.837046 (E_RNA) where: Base-Base interactions energy: -166.339 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.134 local terms energy: -86.363981 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -239.905906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.905906 (E_RNA) where: Base-Base interactions energy: -159.544 where: short stacking energy: -65.631 Base-Backbone interact. energy: -0.112 local terms energy: -80.249572 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -8.628 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -216.154889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.154889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.154889 (E_RNA) where: Base-Base interactions energy: -135.067 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.304 local terms energy: -80.783178 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -163.347413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.347413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.347413 (E_RNA) where: Base-Base interactions energy: -90.375 where: short stacking energy: -50.450 Base-Backbone interact. energy: -0.136 local terms energy: -72.836071 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -106.846034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.846034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.846034 (E_RNA) where: Base-Base interactions energy: -55.493 where: short stacking energy: -16.651 Base-Backbone interact. energy: -0.410 local terms energy: -50.942618 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -96.915991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915991 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -25.732 Base-Backbone interact. energy: -0.369 local terms energy: -56.323941 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: 1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -89.671978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.671978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.671978 (E_RNA) where: Base-Base interactions energy: -36.790 where: short stacking energy: -28.179 Base-Backbone interact. energy: -0.186 local terms energy: -52.695702 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -8.737 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -85.612290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.612290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.612290 (E_RNA) where: Base-Base interactions energy: -27.788 where: short stacking energy: -21.185 Base-Backbone interact. energy: -0.109 local terms energy: -57.716191 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -255.645541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.645541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.645541 (E_RNA) where: Base-Base interactions energy: -164.498 where: short stacking energy: -67.980 Base-Backbone interact. energy: -0.001 local terms energy: -91.146340 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -264.602786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.602786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.602786 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.148 local terms energy: -88.052044 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -235.556881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.556881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.556881 (E_RNA) where: Base-Base interactions energy: -142.176 where: short stacking energy: -69.411 Base-Backbone interact. energy: -0.890 local terms energy: -92.490663 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -22.274 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -250.587284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.587284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.587284 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.604 local terms energy: -88.737728 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -224.241179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.241179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.241179 (E_RNA) where: Base-Base interactions energy: -143.764 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.012 local terms energy: -80.464694 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -147.414260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.414260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.414260 (E_RNA) where: Base-Base interactions energy: -84.169 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.317 local terms energy: -62.928975 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -92.876490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.876490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.876490 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -22.034 Base-Backbone interact. energy: -0.352 local terms energy: -50.702432 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -5.313 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -101.528242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.528242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.528242 (E_RNA) where: Base-Base interactions energy: -47.689 where: short stacking energy: -29.935 Base-Backbone interact. energy: -1.610 local terms energy: -52.229254 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -4.722 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -91.452363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.452363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.452363 (E_RNA) where: Base-Base interactions energy: -29.243 where: short stacking energy: -15.891 Base-Backbone interact. energy: 0.009 local terms energy: -62.218019 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -79.258638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.258638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.258638 (E_RNA) where: Base-Base interactions energy: -30.083 where: short stacking energy: -24.140 Base-Backbone interact. energy: -1.429 local terms energy: -47.746396 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: 5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -270.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.824162 (E_RNA) where: Base-Base interactions energy: -177.791 where: short stacking energy: -78.837 Base-Backbone interact. energy: -2.244 local terms energy: -90.788318 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -23.571 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -253.328049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.328049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.328049 (E_RNA) where: Base-Base interactions energy: -163.287 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.344 local terms energy: -89.697452 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -228.349651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.349651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.349651 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.126 local terms energy: -85.918708 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -230.262163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.262163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.262163 (E_RNA) where: Base-Base interactions energy: -150.588 where: short stacking energy: -61.537 Base-Backbone interact. energy: -0.103 local terms energy: -79.571739 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -224.862419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.862419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.862419 (E_RNA) where: Base-Base interactions energy: -145.142 where: short stacking energy: -70.397 Base-Backbone interact. energy: -0.440 local terms energy: -79.280058 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -152.631385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.631385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.631385 (E_RNA) where: Base-Base interactions energy: -106.487 where: short stacking energy: -42.326 Base-Backbone interact. energy: 0.304 local terms energy: -46.448716 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -93.114120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.114120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.114120 (E_RNA) where: Base-Base interactions energy: -44.327 where: short stacking energy: -24.288 Base-Backbone interact. energy: -0.353 local terms energy: -48.434377 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: 4.933 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -89.114133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.114133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.114133 (E_RNA) where: Base-Base interactions energy: -28.750 where: short stacking energy: -26.025 Base-Backbone interact. energy: -0.314 local terms energy: -60.049337 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -0.591 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -93.163759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.163759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.163759 (E_RNA) where: Base-Base interactions energy: -42.871 where: short stacking energy: -39.421 Base-Backbone interact. energy: -0.463 local terms energy: -49.830356 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -94.917604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.917604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.917604 (E_RNA) where: Base-Base interactions energy: -32.891 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.162 local terms energy: -61.864560 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -261.828566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.828566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.828566 (E_RNA) where: Base-Base interactions energy: -165.587 where: short stacking energy: -72.293 Base-Backbone interact. energy: -1.977 local terms energy: -94.263760 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -239.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.945754 (E_RNA) where: Base-Base interactions energy: -153.554 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.082 local terms energy: -86.309727 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -20.466 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -215.541298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.541298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.541298 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -60.924 Base-Backbone interact. energy: -1.070 local terms energy: -80.170051 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -233.585766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.585766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.585766 (E_RNA) where: Base-Base interactions energy: -156.782 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.399 local terms energy: -76.404861 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -18.850 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -204.240408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.240408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.240408 (E_RNA) where: Base-Base interactions energy: -132.402 where: short stacking energy: -59.717 Base-Backbone interact. energy: 1.070 local terms energy: -72.907649 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -167.868368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.868368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.868368 (E_RNA) where: Base-Base interactions energy: -92.915 where: short stacking energy: -47.279 Base-Backbone interact. energy: -0.004 local terms energy: -74.948937 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -102.190885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.190885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.190885 (E_RNA) where: Base-Base interactions energy: -37.823 where: short stacking energy: -36.900 Base-Backbone interact. energy: 0.287 local terms energy: -64.655442 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -7.349 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -86.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.215293 (E_RNA) where: Base-Base interactions energy: -27.867 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.361 local terms energy: -57.987466 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -93.275678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275678 (E_RNA) where: Base-Base interactions energy: -35.763 where: short stacking energy: -28.414 Base-Backbone interact. energy: -0.147 local terms energy: -57.365555 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -82.946551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.946551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.946551 (E_RNA) where: Base-Base interactions energy: -19.466 where: short stacking energy: -17.660 Base-Backbone interact. energy: -0.251 local terms energy: -63.229958 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -261.091838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.091838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.091838 (E_RNA) where: Base-Base interactions energy: -174.447 where: short stacking energy: -72.997 Base-Backbone interact. energy: -1.120 local terms energy: -85.524689 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -254.001465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.001465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.001465 (E_RNA) where: Base-Base interactions energy: -157.300 where: short stacking energy: -70.337 Base-Backbone interact. energy: -0.539 local terms energy: -96.163119 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -223.027522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.027522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.027522 (E_RNA) where: Base-Base interactions energy: -142.323 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.228 local terms energy: -80.475939 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -233.003441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.003441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.003441 (E_RNA) where: Base-Base interactions energy: -145.118 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.452 local terms energy: -87.433156 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -207.574240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.574240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574240 (E_RNA) where: Base-Base interactions energy: -130.645 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.138 local terms energy: -76.791093 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -152.306678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.306678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.306678 (E_RNA) where: Base-Base interactions energy: -89.958 where: short stacking energy: -42.111 Base-Backbone interact. energy: -1.072 local terms energy: -61.276940 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -131.558280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.558280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.558280 (E_RNA) where: Base-Base interactions energy: -74.729 where: short stacking energy: -40.147 Base-Backbone interact. energy: 1.494 local terms energy: -58.323179 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -130.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200586 (E_RNA) where: Base-Base interactions energy: -58.874 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.072 local terms energy: -71.254672 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -87.531968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.531968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.531968 (E_RNA) where: Base-Base interactions energy: -27.569 where: short stacking energy: -26.254 Base-Backbone interact. energy: -0.254 local terms energy: -59.709334 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -90.767639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.767639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.767639 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -26.935 Base-Backbone interact. energy: -1.093 local terms energy: -51.933992 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -267.359671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.359671 (E_RNA) where: Base-Base interactions energy: -175.435 where: short stacking energy: -80.051 Base-Backbone interact. energy: 1.284 local terms energy: -93.208150 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -256.579931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.579931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.579931 (E_RNA) where: Base-Base interactions energy: -168.548 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.202 local terms energy: -87.829921 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -248.222287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.222287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.222287 (E_RNA) where: Base-Base interactions energy: -167.442 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.115 local terms energy: -80.665582 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -249.073344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.073344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.073344 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -77.871 Base-Backbone interact. energy: -0.223 local terms energy: -87.387163 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -183.480501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.480501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.480501 (E_RNA) where: Base-Base interactions energy: -110.451 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.116 local terms energy: -72.914190 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -136.130367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.130367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.130367 (E_RNA) where: Base-Base interactions energy: -65.347 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.085 local terms energy: -70.698919 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -4.967 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -115.361466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.361466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.361466 (E_RNA) where: Base-Base interactions energy: -48.322 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.420 local terms energy: -66.619074 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -12.302 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -114.686449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.686449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.686449 (E_RNA) where: Base-Base interactions energy: -62.949 where: short stacking energy: -25.356 Base-Backbone interact. energy: -2.138 local terms energy: -49.599838 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -97.397827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.397827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.397827 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -27.373 Base-Backbone interact. energy: -0.149 local terms energy: -56.209134 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -2.622 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -80.335562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.335562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.335562 (E_RNA) where: Base-Base interactions energy: -25.272 where: short stacking energy: -17.968 Base-Backbone interact. energy: -0.125 local terms energy: -54.938205 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: 2.486 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -266.473457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.473457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473457 (E_RNA) where: Base-Base interactions energy: -171.836 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.001 local terms energy: -94.636206 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -262.113948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.113948 (E_RNA) where: Base-Base interactions energy: -177.453 where: short stacking energy: -72.108 Base-Backbone interact. energy: 0.215 local terms energy: -84.875858 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -250.469065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.469065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.469065 (E_RNA) where: Base-Base interactions energy: -156.619 where: short stacking energy: -76.547 Base-Backbone interact. energy: -0.227 local terms energy: -93.622940 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -25.578 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -255.384915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.384915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.384915 (E_RNA) where: Base-Base interactions energy: -161.200 where: short stacking energy: -76.505 Base-Backbone interact. energy: 1.685 local terms energy: -95.869429 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -170.568170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.568170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.568170 (E_RNA) where: Base-Base interactions energy: -93.446 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.070 local terms energy: -77.051890 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -15.899 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -157.353617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.353617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.353617 (E_RNA) where: Base-Base interactions energy: -91.885 where: short stacking energy: -39.915 Base-Backbone interact. energy: -0.172 local terms energy: -65.296612 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -11.818 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: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -116.272602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.272602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.272602 (E_RNA) where: Base-Base interactions energy: -46.906 where: short stacking energy: -40.550 Base-Backbone interact. energy: 0.283 local terms energy: -69.650536 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -94.150537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.150537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.150537 (E_RNA) where: Base-Base interactions energy: -49.093 where: short stacking energy: -18.549 Base-Backbone interact. energy: -0.089 local terms energy: -44.969324 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -86.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.516289 (E_RNA) where: Base-Base interactions energy: -28.450 where: short stacking energy: -28.399 Base-Backbone interact. energy: -0.291 local terms energy: -57.775943 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -87.616154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.616154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.616154 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -22.247 Base-Backbone interact. energy: -0.176 local terms energy: -54.024764 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -256.613682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.613682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.613682 (E_RNA) where: Base-Base interactions energy: -168.302 where: short stacking energy: -84.895 Base-Backbone interact. energy: -0.088 local terms energy: -88.223902 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -262.837458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.837458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.837458 (E_RNA) where: Base-Base interactions energy: -169.810 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.048 local terms energy: -92.979624 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -245.579335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.579335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.579335 (E_RNA) where: Base-Base interactions energy: -158.156 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.126 local terms energy: -87.297071 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -254.086883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.086883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.086883 (E_RNA) where: Base-Base interactions energy: -165.042 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.331 local terms energy: -88.713592 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -177.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.144657 (E_RNA) where: Base-Base interactions energy: -104.505 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.198 local terms energy: -72.441088 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -12.494 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -120.416596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.416596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.416596 (E_RNA) where: Base-Base interactions energy: -55.598 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.094 local terms energy: -64.724426 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -101.725089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.725089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.725089 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -36.270 Base-Backbone interact. energy: -0.163 local terms energy: -51.775529 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -99.429471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.429471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.429471 (E_RNA) where: Base-Base interactions energy: -29.920 where: short stacking energy: -29.377 Base-Backbone interact. energy: -0.043 local terms energy: -69.467003 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -87.670088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.670088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.670088 (E_RNA) where: Base-Base interactions energy: -36.240 where: short stacking energy: -23.311 Base-Backbone interact. energy: 0.540 local terms energy: -51.970368 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: 2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -83.651924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.651924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.651924 (E_RNA) where: Base-Base interactions energy: -22.877 where: short stacking energy: -22.877 Base-Backbone interact. energy: -0.070 local terms energy: -60.704961 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -264.763684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.763684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.763684 (E_RNA) where: Base-Base interactions energy: -181.694 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.102 local terms energy: -82.968122 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -257.471302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.471302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.471302 (E_RNA) where: Base-Base interactions energy: -166.024 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.717 local terms energy: -90.729958 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -240.862245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.862245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.862245 (E_RNA) where: Base-Base interactions energy: -165.457 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.531 local terms energy: -74.874224 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -18.645 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -215.364906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.364906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.364906 (E_RNA) where: Base-Base interactions energy: -138.962 where: short stacking energy: -63.457 Base-Backbone interact. energy: -0.100 local terms energy: -76.303276 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -164.737441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.737441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.737441 (E_RNA) where: Base-Base interactions energy: -97.480 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.150 local terms energy: -67.107526 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -8.422 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -105.306441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.306441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.306441 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -34.423 Base-Backbone interact. energy: 0.241 local terms energy: -67.397428 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -7.689 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -102.160294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.160294 (E_RNA) where: Base-Base interactions energy: -32.722 where: short stacking energy: -20.551 Base-Backbone interact. energy: -1.066 local terms energy: -68.372600 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -85.549255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.549255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.549255 (E_RNA) where: Base-Base interactions energy: -20.190 where: short stacking energy: -20.190 Base-Backbone interact. energy: -0.990 local terms energy: -64.369433 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -80.258574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.258574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.258574 (E_RNA) where: Base-Base interactions energy: -30.610 where: short stacking energy: -19.220 Base-Backbone interact. energy: -1.048 local terms energy: -48.600539 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -82.478291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.478291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.478291 (E_RNA) where: Base-Base interactions energy: -27.132 where: short stacking energy: -13.152 Base-Backbone interact. energy: -0.223 local terms energy: -55.124204 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -262.423724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.423724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.423724 (E_RNA) where: Base-Base interactions energy: -166.060 where: short stacking energy: -76.868 Base-Backbone interact. energy: -1.405 local terms energy: -94.959395 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -25.220 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -252.808534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.808534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.808534 (E_RNA) where: Base-Base interactions energy: -161.523 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.431 local terms energy: -90.854398 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -241.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.157396 (E_RNA) where: Base-Base interactions energy: -153.987 where: short stacking energy: -69.121 Base-Backbone interact. energy: 0.326 local terms energy: -87.496551 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -22.857 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -249.382512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.382512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.382512 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.789 local terms energy: -82.987788 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -139.523961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.523961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.523961 (E_RNA) where: Base-Base interactions energy: -76.351 where: short stacking energy: -46.388 Base-Backbone interact. energy: -0.187 local terms energy: -62.986501 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -102.111471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.111471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.111471 (E_RNA) where: Base-Base interactions energy: -45.198 where: short stacking energy: -18.033 Base-Backbone interact. energy: -0.447 local terms energy: -56.467104 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -99.059897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.059897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.059897 (E_RNA) where: Base-Base interactions energy: -32.843 where: short stacking energy: -26.688 Base-Backbone interact. energy: -0.122 local terms energy: -66.094497 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -107.065357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.065357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.065357 (E_RNA) where: Base-Base interactions energy: -57.292 where: short stacking energy: -10.586 Base-Backbone interact. energy: -1.342 local terms energy: -48.431820 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -99.144153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.144153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.144153 (E_RNA) where: Base-Base interactions energy: -31.582 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.001 local terms energy: -67.561320 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -6.085 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: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -78.722441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.722441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.722441 (E_RNA) where: Base-Base interactions energy: -24.860 where: short stacking energy: -24.274 Base-Backbone interact. energy: -0.236 local terms energy: -53.626801 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -270.475211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.475211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.475211 (E_RNA) where: Base-Base interactions energy: -175.754 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.348 local terms energy: -94.373301 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.312 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -258.476536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.476536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.476536 (E_RNA) where: Base-Base interactions energy: -170.296 where: short stacking energy: -80.533 Base-Backbone interact. energy: 1.104 local terms energy: -89.285504 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -21.722 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -259.475789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.475789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.475789 (E_RNA) where: Base-Base interactions energy: -167.852 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.049 local terms energy: -91.574472 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -25.063 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -246.810951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.810951 (E_RNA) where: Base-Base interactions energy: -157.555 where: short stacking energy: -79.844 Base-Backbone interact. energy: -0.126 local terms energy: -89.129936 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -22.617 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -110.714294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.714294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.714294 (E_RNA) where: Base-Base interactions energy: -53.745 where: short stacking energy: -33.972 Base-Backbone interact. energy: -0.190 local terms energy: -56.779526 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -100.760837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.760837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.760837 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.180 local terms energy: -58.615473 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -92.709687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.709687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.709687 (E_RNA) where: Base-Base interactions energy: -29.890 where: short stacking energy: -28.159 Base-Backbone interact. energy: -0.160 local terms energy: -62.659441 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -6.264 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -88.454608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.454608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.454608 (E_RNA) where: Base-Base interactions energy: -29.064 where: short stacking energy: -21.396 Base-Backbone interact. energy: -1.078 local terms energy: -58.312480 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -96.023097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.023097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023097 (E_RNA) where: Base-Base interactions energy: -38.315 where: short stacking energy: -22.372 Base-Backbone interact. energy: -0.204 local terms energy: -57.504048 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -93.305688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.305688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.305688 (E_RNA) where: Base-Base interactions energy: -35.879 where: short stacking energy: -23.755 Base-Backbone interact. energy: -0.187 local terms energy: -57.238697 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -0.609 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -259.792606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.792606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.792606 (E_RNA) where: Base-Base interactions energy: -170.199 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.576 local terms energy: -89.018283 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -259.679478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.679478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.679478 (E_RNA) where: Base-Base interactions energy: -175.406 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.156 local terms energy: -84.117392 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -223.087629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.087629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.087629 (E_RNA) where: Base-Base interactions energy: -135.159 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.120 local terms energy: -87.808773 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -214.595030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.595030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.595030 (E_RNA) where: Base-Base interactions energy: -133.004 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.018 local terms energy: -81.572872 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -146.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.158181 (E_RNA) where: Base-Base interactions energy: -74.494 where: short stacking energy: -45.304 Base-Backbone interact. energy: 1.337 local terms energy: -73.000976 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -104.378384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.378384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.378384 (E_RNA) where: Base-Base interactions energy: -41.732 where: short stacking energy: -32.877 Base-Backbone interact. energy: -0.104 local terms energy: -62.542703 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -3.413 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: 367 Temperature: 1.200000 Total energy: -112.219127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.219127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.219127 (E_RNA) where: Base-Base interactions energy: -47.361 where: short stacking energy: -35.346 Base-Backbone interact. energy: -0.693 local terms energy: -64.164986 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -98.272906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.272906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.272906 (E_RNA) where: Base-Base interactions energy: -34.317 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.154 local terms energy: -63.802139 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -2.632 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: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -83.532160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.532160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.532160 (E_RNA) where: Base-Base interactions energy: -45.310 where: short stacking energy: -21.347 Base-Backbone interact. energy: 2.116 local terms energy: -40.338153 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: 4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -93.028356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.028356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.028356 (E_RNA) where: Base-Base interactions energy: -36.100 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.117 local terms energy: -56.811041 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -264.982642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.982642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.982642 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -79.716 Base-Backbone interact. energy: 0.578 local terms energy: -87.035190 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -256.907053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.907053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.907053 (E_RNA) where: Base-Base interactions energy: -167.324 where: short stacking energy: -80.711 Base-Backbone interact. energy: -0.006 local terms energy: -89.576267 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -237.306005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.306005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.306005 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.097 local terms energy: -82.078612 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -209.028770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.028770 (E_RNA) where: Base-Base interactions energy: -136.782 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.229 local terms energy: -72.017952 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -13.532 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -189.658903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.658903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.658903 (E_RNA) where: Base-Base interactions energy: -109.896 where: short stacking energy: -54.491 Base-Backbone interact. energy: 0.873 local terms energy: -80.635245 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -103.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.620001 (E_RNA) where: Base-Base interactions energy: -38.004 where: short stacking energy: -32.851 Base-Backbone interact. energy: 0.606 local terms energy: -66.221579 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -151.036100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.036100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.036100 (E_RNA) where: Base-Base interactions energy: -79.726 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.274 local terms energy: -71.035907 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -84.807452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.807452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.807452 (E_RNA) where: Base-Base interactions energy: -31.632 where: short stacking energy: -23.835 Base-Backbone interact. energy: 1.134 local terms energy: -54.309517 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -89.091949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.091949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.091949 (E_RNA) where: Base-Base interactions energy: -24.155 where: short stacking energy: -24.155 Base-Backbone interact. energy: -0.482 local terms energy: -64.455411 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -86.847428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.847428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.847428 (E_RNA) where: Base-Base interactions energy: -31.965 where: short stacking energy: -19.854 Base-Backbone interact. energy: -0.266 local terms energy: -54.616844 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -265.963606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.963606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.963606 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.224 local terms energy: -89.803958 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -259.532255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.532255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.532255 (E_RNA) where: Base-Base interactions energy: -169.005 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.295 local terms energy: -90.232243 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -230.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412317 (E_RNA) where: Base-Base interactions energy: -144.468 where: short stacking energy: -68.816 Base-Backbone interact. energy: -0.110 local terms energy: -85.834199 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -18.844 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -231.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.233095 (E_RNA) where: Base-Base interactions energy: -142.373 where: short stacking energy: -73.588 Base-Backbone interact. energy: -0.006 local terms energy: -88.854348 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -174.385277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.385277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.385277 (E_RNA) where: Base-Base interactions energy: -97.613 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.729 local terms energy: -76.044085 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -15.514 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -167.456974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.456974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.456974 (E_RNA) where: Base-Base interactions energy: -100.799 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.489 local terms energy: -66.169384 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -8.809 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -109.244061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.244061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.244061 (E_RNA) where: Base-Base interactions energy: -53.623 where: short stacking energy: -36.653 Base-Backbone interact. energy: -0.148 local terms energy: -55.473512 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -92.910718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.910718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.910718 (E_RNA) where: Base-Base interactions energy: -31.519 where: short stacking energy: -15.754 Base-Backbone interact. energy: -0.241 local terms energy: -61.150571 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -116.439076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.439076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.439076 (E_RNA) where: Base-Base interactions energy: -69.433 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.306 local terms energy: -46.700234 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -78.984958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.984958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.984958 (E_RNA) where: Base-Base interactions energy: -27.751 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.948 local terms energy: -50.286182 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -5.886 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -260.958312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.958312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.958312 (E_RNA) where: Base-Base interactions energy: -167.672 where: short stacking energy: -67.436 Base-Backbone interact. energy: -0.181 local terms energy: -93.105478 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -260.693277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.693277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.693277 (E_RNA) where: Base-Base interactions energy: -172.466 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.000 local terms energy: -88.226787 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -225.902701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.902701 (E_RNA) where: Base-Base interactions energy: -140.842 where: short stacking energy: -69.586 Base-Backbone interact. energy: 1.156 local terms energy: -86.217245 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -210.682509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682509 (E_RNA) where: Base-Base interactions energy: -125.500 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.115 local terms energy: -85.067804 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -19.543 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -203.196269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.196269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.196269 (E_RNA) where: Base-Base interactions energy: -124.018 where: short stacking energy: -61.174 Base-Backbone interact. energy: -0.004 local terms energy: -79.175040 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -21.245 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -194.942657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.942657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.942657 (E_RNA) where: Base-Base interactions energy: -119.750 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.008 local terms energy: -75.185243 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -15.246 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -99.025022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.025022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.025022 (E_RNA) where: Base-Base interactions energy: -35.141 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.273 local terms energy: -63.611122 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -94.145119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.145119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.145119 (E_RNA) where: Base-Base interactions energy: -44.855 where: short stacking energy: -31.875 Base-Backbone interact. energy: 0.596 local terms energy: -49.886332 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -84.694915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.694915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.694915 (E_RNA) where: Base-Base interactions energy: -28.821 where: short stacking energy: -21.489 Base-Backbone interact. energy: -0.568 local terms energy: -55.305676 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: 2.814 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -99.175322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.175322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.175322 (E_RNA) where: Base-Base interactions energy: -41.746 where: short stacking energy: -26.207 Base-Backbone interact. energy: -1.122 local terms energy: -56.307324 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -257.182737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.182737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.182737 (E_RNA) where: Base-Base interactions energy: -164.839 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.111 local terms energy: -92.232708 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -216.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.215742 (E_RNA) where: Base-Base interactions energy: -135.118 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.059 local terms energy: -81.039132 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -15.639 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -242.974521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.974521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.974521 (E_RNA) where: Base-Base interactions energy: -158.544 where: short stacking energy: -69.731 Base-Backbone interact. energy: -1.347 local terms energy: -83.084270 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -201.455236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.455236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.455236 (E_RNA) where: Base-Base interactions energy: -124.641 where: short stacking energy: -64.708 Base-Backbone interact. energy: -0.033 local terms energy: -76.781013 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -203.600968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.600968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.600968 (E_RNA) where: Base-Base interactions energy: -123.201 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.882 local terms energy: -79.517657 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -206.550911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.550911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.550911 (E_RNA) where: Base-Base interactions energy: -130.476 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.414 local terms energy: -75.661250 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -118.423314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.423314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.423314 (E_RNA) where: Base-Base interactions energy: -60.353 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.718 local terms energy: -57.351656 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -97.492020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.492020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.492020 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -28.167 Base-Backbone interact. energy: 0.067 local terms energy: -57.861643 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -0.982 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -84.121461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.121461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.121461 (E_RNA) where: Base-Base interactions energy: -26.974 where: short stacking energy: -14.097 Base-Backbone interact. energy: 1.269 local terms energy: -58.415910 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -83.333380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.333380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.333380 (E_RNA) where: Base-Base interactions energy: -30.788 where: short stacking energy: -22.223 Base-Backbone interact. energy: 1.739 local terms energy: -54.284551 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: 1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -265.019373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.019373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.019373 (E_RNA) where: Base-Base interactions energy: -173.855 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.231 local terms energy: -90.933510 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -234.749647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.749647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.749647 (E_RNA) where: Base-Base interactions energy: -147.013 where: short stacking energy: -67.683 Base-Backbone interact. energy: -0.061 local terms energy: -87.675235 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -241.926202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.926202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.926202 (E_RNA) where: Base-Base interactions energy: -151.687 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.159 local terms energy: -90.080547 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -24.687 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -209.520458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.520458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.520458 (E_RNA) where: Base-Base interactions energy: -129.952 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.038 local terms energy: -79.529924 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -222.578099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.578099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.578099 (E_RNA) where: Base-Base interactions energy: -145.523 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.099 local terms energy: -76.956329 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -189.043050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.043050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.043050 (E_RNA) where: Base-Base interactions energy: -107.871 where: short stacking energy: -56.150 Base-Backbone interact. energy: 0.194 local terms energy: -81.366207 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -153.297803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.297803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.297803 (E_RNA) where: Base-Base interactions energy: -91.721 where: short stacking energy: -41.566 Base-Backbone interact. energy: -0.404 local terms energy: -61.172018 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -97.955441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.955441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.955441 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -24.721 Base-Backbone interact. energy: -0.400 local terms energy: -60.866583 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: 1.208 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -88.513019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.513019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.513019 (E_RNA) where: Base-Base interactions energy: -36.526 where: short stacking energy: -36.526 Base-Backbone interact. energy: -0.235 local terms energy: -51.751288 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -3.568 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -86.435203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.435203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.435203 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -22.858 Base-Backbone interact. energy: -0.240 local terms energy: -50.517714 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -268.353697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.353697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.353697 (E_RNA) where: Base-Base interactions energy: -175.134 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.506 local terms energy: -92.714071 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -260.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.767055 (E_RNA) where: Base-Base interactions energy: -166.609 where: short stacking energy: -82.857 Base-Backbone interact. energy: -1.339 local terms energy: -92.818622 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -260.782038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782038 (E_RNA) where: Base-Base interactions energy: -166.871 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.010 local terms energy: -93.901067 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -218.571465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.571465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.571465 (E_RNA) where: Base-Base interactions energy: -146.365 where: short stacking energy: -67.556 Base-Backbone interact. energy: -0.104 local terms energy: -72.102948 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -216.014413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014413 (E_RNA) where: Base-Base interactions energy: -139.338 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.177 local terms energy: -76.499849 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -189.298860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.298860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.298860 (E_RNA) where: Base-Base interactions energy: -110.185 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.155 local terms energy: -78.959030 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -22.676 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -142.116240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.116240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.116240 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.155 local terms energy: -58.558680 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -88.780800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.780800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.780800 (E_RNA) where: Base-Base interactions energy: -33.198 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.183 local terms energy: -55.399989 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -97.707191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.707191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.707191 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -24.605 Base-Backbone interact. energy: -0.737 local terms energy: -50.920589 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -83.127336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.127336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.127336 (E_RNA) where: Base-Base interactions energy: -31.865 where: short stacking energy: -23.427 Base-Backbone interact. energy: -0.458 local terms energy: -50.803882 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -3.429 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -263.234753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.234753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.234753 (E_RNA) where: Base-Base interactions energy: -178.910 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.094 local terms energy: -84.230672 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -261.305208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.305208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.305208 (E_RNA) where: Base-Base interactions energy: -168.594 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.064 local terms energy: -92.647358 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -261.853674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.853674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.853674 (E_RNA) where: Base-Base interactions energy: -176.931 where: short stacking energy: -83.101 Base-Backbone interact. energy: -0.375 local terms energy: -84.547653 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -21.348 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -230.591691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.591691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.591691 (E_RNA) where: Base-Base interactions energy: -149.140 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.144 local terms energy: -81.307440 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -233.220923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.220923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.220923 (E_RNA) where: Base-Base interactions energy: -150.364 where: short stacking energy: -67.843 Base-Backbone interact. energy: -0.792 local terms energy: -82.064780 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -201.413769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.413769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.413769 (E_RNA) where: Base-Base interactions energy: -116.510 where: short stacking energy: -57.253 Base-Backbone interact. energy: -0.874 local terms energy: -84.030224 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -158.947151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.947151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.947151 (E_RNA) where: Base-Base interactions energy: -95.996 where: short stacking energy: -33.593 Base-Backbone interact. energy: -0.423 local terms energy: -62.528614 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -3.788 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -83.394235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.394235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.394235 (E_RNA) where: Base-Base interactions energy: -26.304 where: short stacking energy: -18.670 Base-Backbone interact. energy: -0.420 local terms energy: -56.670185 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -88.890941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.890941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.890941 (E_RNA) where: Base-Base interactions energy: -27.361 where: short stacking energy: -22.831 Base-Backbone interact. energy: -0.039 local terms energy: -61.491636 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -81.925766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.925766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.925766 (E_RNA) where: Base-Base interactions energy: -25.683 where: short stacking energy: -25.668 Base-Backbone interact. energy: -1.011 local terms energy: -55.232100 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -263.788210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.788210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.788210 (E_RNA) where: Base-Base interactions energy: -172.900 where: short stacking energy: -76.044 Base-Backbone interact. energy: 1.189 local terms energy: -92.076873 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -255.554975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.554975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.554975 (E_RNA) where: Base-Base interactions energy: -170.771 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.537 local terms energy: -84.246523 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -10.607 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: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -249.717237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.717237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.717237 (E_RNA) where: Base-Base interactions energy: -158.056 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.456 local terms energy: -91.205294 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -233.052063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.052063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.052063 (E_RNA) where: Base-Base interactions energy: -149.659 where: short stacking energy: -67.066 Base-Backbone interact. energy: 0.150 local terms energy: -83.543112 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -222.814414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.814414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.814414 (E_RNA) where: Base-Base interactions energy: -141.302 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.812 local terms energy: -80.700585 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -14.527 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: 375 Temperature: 1.150000 Total energy: -182.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.570192 (E_RNA) where: Base-Base interactions energy: -118.824 where: short stacking energy: -40.433 Base-Backbone interact. energy: -0.236 local terms energy: -63.510916 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -152.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.888484 (E_RNA) where: Base-Base interactions energy: -83.666 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.048 local terms energy: -69.174969 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -12.746 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -99.314459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.314459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.314459 (E_RNA) where: Base-Base interactions energy: -47.979 where: short stacking energy: -28.595 Base-Backbone interact. energy: 2.006 local terms energy: -53.341354 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -82.668180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.668180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.668180 (E_RNA) where: Base-Base interactions energy: -17.630 where: short stacking energy: -17.630 Base-Backbone interact. energy: 1.863 local terms energy: -66.901668 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -84.145469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.145469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.145469 (E_RNA) where: Base-Base interactions energy: -19.360 where: short stacking energy: -19.152 Base-Backbone interact. energy: -0.086 local terms energy: -64.699620 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -266.201874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.201874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.201874 (E_RNA) where: Base-Base interactions energy: -173.645 where: short stacking energy: -73.211 Base-Backbone interact. energy: -0.778 local terms energy: -91.778667 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -257.489071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.489071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.489071 (E_RNA) where: Base-Base interactions energy: -166.395 where: short stacking energy: -82.846 Base-Backbone interact. energy: -0.315 local terms energy: -90.778611 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -225.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.842141 (E_RNA) where: Base-Base interactions energy: -147.825 where: short stacking energy: -68.186 Base-Backbone interact. energy: -1.573 local terms energy: -76.444145 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -239.251709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.251709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.251709 (E_RNA) where: Base-Base interactions energy: -153.953 where: short stacking energy: -74.583 Base-Backbone interact. energy: -0.842 local terms energy: -84.457071 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -25.859 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: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -211.707669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.707669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.707669 (E_RNA) where: Base-Base interactions energy: -124.154 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.931 local terms energy: -86.623319 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -17.621 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -186.105518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.105518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.105518 (E_RNA) where: Base-Base interactions energy: -113.076 where: short stacking energy: -61.035 Base-Backbone interact. energy: -0.007 local terms energy: -73.022215 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -111.557986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.557986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.557986 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -39.821 Base-Backbone interact. energy: -0.351 local terms energy: -56.614167 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -144.006657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.006657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.006657 (E_RNA) where: Base-Base interactions energy: -88.572 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.308 local terms energy: -55.127297 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -9.225 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -6.689 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: 376 Temperature: 1.300000 Total energy: -82.241967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.241967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.241967 (E_RNA) where: Base-Base interactions energy: -19.366 where: short stacking energy: -16.389 Base-Backbone interact. energy: 0.346 local terms energy: -63.221513 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -85.190775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.190775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.190775 (E_RNA) where: Base-Base interactions energy: -28.615 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.131 local terms energy: -56.444518 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -252.955034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.955034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.955034 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.108 local terms energy: -88.033546 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -20.377 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -261.087037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.087037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.087037 (E_RNA) where: Base-Base interactions energy: -165.815 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.014 local terms energy: -95.258075 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -241.565398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.565398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.565398 (E_RNA) where: Base-Base interactions energy: -159.664 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.158 local terms energy: -81.743516 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -16.567 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -217.708167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.708167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.708167 (E_RNA) where: Base-Base interactions energy: -138.546 where: short stacking energy: -68.292 Base-Backbone interact. energy: -0.362 local terms energy: -78.800894 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -251.550517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.550517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.550517 (E_RNA) where: Base-Base interactions energy: -163.830 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.067 local terms energy: -87.653178 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -168.385539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.385539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.385539 (E_RNA) where: Base-Base interactions energy: -99.222 where: short stacking energy: -57.785 Base-Backbone interact. energy: -0.929 local terms energy: -68.234191 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -107.409277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409277 (E_RNA) where: Base-Base interactions energy: -46.568 where: short stacking energy: -31.981 Base-Backbone interact. energy: -0.661 local terms energy: -60.180798 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -3.109 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -95.032105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.032105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.032105 (E_RNA) where: Base-Base interactions energy: -36.069 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.101 local terms energy: -58.862787 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -120.529158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.529158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.529158 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -33.554 Base-Backbone interact. energy: -0.146 local terms energy: -52.180808 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -3.274 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -78.266313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.266313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.266313 (E_RNA) where: Base-Base interactions energy: -28.476 where: short stacking energy: -27.853 Base-Backbone interact. energy: -0.118 local terms energy: -49.672497 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -255.408303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.408303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.408303 (E_RNA) where: Base-Base interactions energy: -168.453 where: short stacking energy: -74.455 Base-Backbone interact. energy: 0.176 local terms energy: -87.131530 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -259.569260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.569260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.569260 (E_RNA) where: Base-Base interactions energy: -169.146 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.508 local terms energy: -89.914831 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -234.535771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.535771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.535771 (E_RNA) where: Base-Base interactions energy: -155.668 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.120 local terms energy: -78.746958 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -18.500 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -220.551756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.551756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.551756 (E_RNA) where: Base-Base interactions energy: -139.093 where: short stacking energy: -65.392 Base-Backbone interact. energy: -0.346 local terms energy: -81.113374 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -19.327 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -213.447626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.447626 (E_RNA) where: Base-Base interactions energy: -140.042 where: short stacking energy: -62.932 Base-Backbone interact. energy: 1.307 local terms energy: -74.712511 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -198.174137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.174137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.174137 (E_RNA) where: Base-Base interactions energy: -121.385 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.481 local terms energy: -76.308687 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -102.007446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.007446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.007446 (E_RNA) where: Base-Base interactions energy: -35.904 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.550 local terms energy: -65.553797 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -91.219288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.219288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.219288 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.234 local terms energy: -44.389108 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -0.559 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -90.641743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.641743 (E_RNA) where: Base-Base interactions energy: -35.438 where: short stacking energy: -15.651 Base-Backbone interact. energy: 0.233 local terms energy: -55.436424 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -88.833098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.833098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.833098 (E_RNA) where: Base-Base interactions energy: -20.696 where: short stacking energy: -17.011 Base-Backbone interact. energy: 1.610 local terms energy: -69.747403 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -7.138 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -261.848883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.848883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.848883 (E_RNA) where: Base-Base interactions energy: -171.967 where: short stacking energy: -75.144 Base-Backbone interact. energy: -0.252 local terms energy: -89.629842 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -25.876 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -264.010467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.010467 (E_RNA) where: Base-Base interactions energy: -168.755 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.015 local terms energy: -95.240873 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -235.591345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.591345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.591345 (E_RNA) where: Base-Base interactions energy: -150.729 where: short stacking energy: -63.657 Base-Backbone interact. energy: -1.450 local terms energy: -83.412001 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -229.259415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.259415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.259415 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -57.467 Base-Backbone interact. energy: -0.108 local terms energy: -77.598256 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -213.474795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.474795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.474795 (E_RNA) where: Base-Base interactions energy: -133.462 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.065 local terms energy: -79.946907 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -15.987 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -189.823295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.823295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.823295 (E_RNA) where: Base-Base interactions energy: -107.728 where: short stacking energy: -56.391 Base-Backbone interact. energy: -0.035 local terms energy: -82.060038 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -113.101251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.101251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.101251 (E_RNA) where: Base-Base interactions energy: -54.680 where: short stacking energy: -35.600 Base-Backbone interact. energy: -0.253 local terms energy: -58.167827 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -102.322353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.322353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.322353 (E_RNA) where: Base-Base interactions energy: -43.781 where: short stacking energy: -43.781 Base-Backbone interact. energy: 0.730 local terms energy: -59.271630 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -92.258012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.258012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.258012 (E_RNA) where: Base-Base interactions energy: -48.496 where: short stacking energy: -40.582 Base-Backbone interact. energy: -0.176 local terms energy: -43.586324 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -6.256 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -79.515904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.515904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.515904 (E_RNA) where: Base-Base interactions energy: -25.855 where: short stacking energy: -23.744 Base-Backbone interact. energy: -0.158 local terms energy: -53.503085 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -258.909181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.909181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.909181 (E_RNA) where: Base-Base interactions energy: -165.794 where: short stacking energy: -72.846 Base-Backbone interact. energy: -0.345 local terms energy: -92.770314 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -255.736258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.736258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.736258 (E_RNA) where: Base-Base interactions energy: -168.114 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.067 local terms energy: -87.555152 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -260.813640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.813640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.813640 (E_RNA) where: Base-Base interactions energy: -165.242 where: short stacking energy: -78.435 Base-Backbone interact. energy: -0.724 local terms energy: -94.847756 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -222.129711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.129711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.129711 (E_RNA) where: Base-Base interactions energy: -132.948 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.058 local terms energy: -89.124325 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -203.547727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.547727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.547727 (E_RNA) where: Base-Base interactions energy: -126.571 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.076 local terms energy: -76.901003 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -162.983671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.983671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.983671 (E_RNA) where: Base-Base interactions energy: -95.334 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.505 local terms energy: -67.144507 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -106.429049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.429049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.429049 (E_RNA) where: Base-Base interactions energy: -49.501 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.227 local terms energy: -56.701571 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -0.982 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -89.497556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.497556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.497556 (E_RNA) where: Base-Base interactions energy: -33.244 where: short stacking energy: -32.821 Base-Backbone interact. energy: 1.083 local terms energy: -57.336890 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -99.116243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.116243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.116243 (E_RNA) where: Base-Base interactions energy: -43.849 where: short stacking energy: -32.529 Base-Backbone interact. energy: -0.412 local terms energy: -54.855073 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -80.990891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.990891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.990891 (E_RNA) where: Base-Base interactions energy: -24.567 where: short stacking energy: -22.963 Base-Backbone interact. energy: -0.284 local terms energy: -56.139984 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -267.949196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.949196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.949196 (E_RNA) where: Base-Base interactions energy: -170.689 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.274 local terms energy: -96.986303 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -260.754229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.754229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.754229 (E_RNA) where: Base-Base interactions energy: -173.260 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.320 local terms energy: -87.174731 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -252.120208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.120208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.120208 (E_RNA) where: Base-Base interactions energy: -163.719 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.908 local terms energy: -87.493759 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -212.618708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.618708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.618708 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -61.775 Base-Backbone interact. energy: -0.163 local terms energy: -75.605201 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -212.404983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.404983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.404983 (E_RNA) where: Base-Base interactions energy: -142.828 where: short stacking energy: -64.680 Base-Backbone interact. energy: -0.441 local terms energy: -69.136140 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -9.617 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -137.566281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.566281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.566281 (E_RNA) where: Base-Base interactions energy: -69.497 where: short stacking energy: -28.007 Base-Backbone interact. energy: -0.043 local terms energy: -68.025648 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -211.534192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.534192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534192 (E_RNA) where: Base-Base interactions energy: -131.824 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.170 local terms energy: -79.540249 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -101.707068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.707068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.707068 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -34.193 Base-Backbone interact. energy: -0.226 local terms energy: -55.946009 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -89.041012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.041012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.041012 (E_RNA) where: Base-Base interactions energy: -32.249 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.235 local terms energy: -56.556669 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: 3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -92.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.855541 (E_RNA) where: Base-Base interactions energy: -37.056 where: short stacking energy: -25.441 Base-Backbone interact. energy: -0.151 local terms energy: -55.649386 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -264.436088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.436088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.436088 (E_RNA) where: Base-Base interactions energy: -169.143 where: short stacking energy: -74.794 Base-Backbone interact. energy: -0.370 local terms energy: -94.923146 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -17.595 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -259.187321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.187321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.187321 (E_RNA) where: Base-Base interactions energy: -171.746 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.154 local terms energy: -87.287771 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -249.824354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.824354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.824354 (E_RNA) where: Base-Base interactions energy: -163.971 where: short stacking energy: -78.802 Base-Backbone interact. energy: 2.511 local terms energy: -88.364147 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -237.558988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.558988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.558988 (E_RNA) where: Base-Base interactions energy: -156.269 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.099 local terms energy: -81.191825 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -214.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.274456 (E_RNA) where: Base-Base interactions energy: -143.589 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.013 local terms energy: -70.672920 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -173.390279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.390279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.390279 (E_RNA) where: Base-Base interactions energy: -103.612 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.305 local terms energy: -69.473312 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -200.923366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.923366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.923366 (E_RNA) where: Base-Base interactions energy: -119.900 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.137 local terms energy: -80.885967 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -21.682 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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -91.206267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.206267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.206267 (E_RNA) where: Base-Base interactions energy: -52.198 where: short stacking energy: -12.920 Base-Backbone interact. energy: 0.160 local terms energy: -39.168805 where: bonds (distance) C4'-P energy: -7.801 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: 8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -91.906944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.906944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.906944 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -29.070 Base-Backbone interact. energy: -0.114 local terms energy: -60.292076 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -3.617 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -78.923411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.923411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.923411 (E_RNA) where: Base-Base interactions energy: -22.055 where: short stacking energy: -19.671 Base-Backbone interact. energy: -0.123 local terms energy: -56.744655 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -269.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.306264 (E_RNA) where: Base-Base interactions energy: -171.445 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.007 local terms energy: -97.853352 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -261.630416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.630416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.630416 (E_RNA) where: Base-Base interactions energy: -164.622 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.311 local terms energy: -96.697374 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -260.152243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.152243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.152243 (E_RNA) where: Base-Base interactions energy: -171.282 where: short stacking energy: -74.129 Base-Backbone interact. energy: 0.077 local terms energy: -88.946771 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -208.570137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.570137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.570137 (E_RNA) where: Base-Base interactions energy: -135.695 where: short stacking energy: -50.349 Base-Backbone interact. energy: -0.895 local terms energy: -71.979989 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -237.986493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.986493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.986493 (E_RNA) where: Base-Base interactions energy: -158.543 where: short stacking energy: -64.863 Base-Backbone interact. energy: -0.112 local terms energy: -79.331385 where: bonds (distance) C4'-P energy: -9.349 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -181.450521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.450521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.450521 (E_RNA) where: Base-Base interactions energy: -107.227 where: short stacking energy: -59.019 Base-Backbone interact. energy: -0.023 local terms energy: -74.200835 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -179.998353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.998353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.998353 (E_RNA) where: Base-Base interactions energy: -110.649 where: short stacking energy: -55.473 Base-Backbone interact. energy: -0.535 local terms energy: -68.813726 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -13.504 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -96.621546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.621546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.621546 (E_RNA) where: Base-Base interactions energy: -37.910 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.323 local terms energy: -58.389476 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -89.473779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.473779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.473779 (E_RNA) where: Base-Base interactions energy: -37.265 where: short stacking energy: -20.879 Base-Backbone interact. energy: 0.801 local terms energy: -53.009636 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -1.176 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -82.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.077870 (E_RNA) where: Base-Base interactions energy: -27.644 where: short stacking energy: -20.920 Base-Backbone interact. energy: -0.236 local terms energy: -54.198434 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -5.813 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -269.333325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.333325 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.057 local terms energy: -101.006385 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -237.910579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.910579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.910579 (E_RNA) where: Base-Base interactions energy: -152.913 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.226 local terms energy: -84.772150 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -208.848657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.848657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.848657 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.761 local terms energy: -74.983504 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -247.244772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.244772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.244772 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -62.670 Base-Backbone interact. energy: -0.163 local terms energy: -81.129126 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -225.252580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.252580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.252580 (E_RNA) where: Base-Base interactions energy: -151.321 where: short stacking energy: -64.618 Base-Backbone interact. energy: -0.193 local terms energy: -73.738718 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -181.393477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.393477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.393477 (E_RNA) where: Base-Base interactions energy: -105.400 where: short stacking energy: -58.126 Base-Backbone interact. energy: -0.013 local terms energy: -75.980882 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -100.953685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.953685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.953685 (E_RNA) where: Base-Base interactions energy: -43.661 where: short stacking energy: -29.643 Base-Backbone interact. energy: -0.459 local terms energy: -56.833986 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -7.159 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -101.190297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.190297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.190297 (E_RNA) where: Base-Base interactions energy: -38.449 where: short stacking energy: -24.962 Base-Backbone interact. energy: -2.008 local terms energy: -60.732929 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -1.848 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: 384 Temperature: 1.300000 Total energy: -100.041830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.041830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.041830 (E_RNA) where: Base-Base interactions energy: -46.332 where: short stacking energy: -25.655 Base-Backbone interact. energy: -0.095 local terms energy: -53.615379 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -76.095815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.095815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.095815 (E_RNA) where: Base-Base interactions energy: -24.794 where: short stacking energy: -14.666 Base-Backbone interact. energy: -0.260 local terms energy: -51.041970 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -261.565004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.565004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.565004 (E_RNA) where: Base-Base interactions energy: -156.780 where: short stacking energy: -71.211 Base-Backbone interact. energy: -0.027 local terms energy: -104.758094 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -263.595803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.595803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.595803 (E_RNA) where: Base-Base interactions energy: -166.850 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.534 local terms energy: -96.211123 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -236.517286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.517286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.517286 (E_RNA) where: Base-Base interactions energy: -160.905 where: short stacking energy: -65.310 Base-Backbone interact. energy: -0.013 local terms energy: -75.599240 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -17.866 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -252.073823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.073823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.073823 (E_RNA) where: Base-Base interactions energy: -169.169 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.083 local terms energy: -82.821141 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -240.691120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.691120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.691120 (E_RNA) where: Base-Base interactions energy: -156.799 where: short stacking energy: -74.589 Base-Backbone interact. energy: -0.044 local terms energy: -83.848295 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -21.184 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -169.931598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.931598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.931598 (E_RNA) where: Base-Base interactions energy: -100.232 where: short stacking energy: -54.114 Base-Backbone interact. energy: -0.088 local terms energy: -69.610900 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -96.289816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.289816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.289816 (E_RNA) where: Base-Base interactions energy: -40.252 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.082 local terms energy: -55.955126 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -7.486 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -11.031 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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -95.642587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.642587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.642587 (E_RNA) where: Base-Base interactions energy: -43.058 where: short stacking energy: -28.403 Base-Backbone interact. energy: -2.130 local terms energy: -50.455214 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -104.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.457276 (E_RNA) where: Base-Base interactions energy: -46.091 where: short stacking energy: -25.448 Base-Backbone interact. energy: -0.278 local terms energy: -58.087545 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -96.779729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.779729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.779729 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.025 local terms energy: -55.044647 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -264.378638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.378638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.378638 (E_RNA) where: Base-Base interactions energy: -172.840 where: short stacking energy: -73.454 Base-Backbone interact. energy: -0.286 local terms energy: -91.253442 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -246.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.954507 (E_RNA) where: Base-Base interactions energy: -164.465 where: short stacking energy: -70.257 Base-Backbone interact. energy: -0.212 local terms energy: -82.277378 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -251.978635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.978635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.978635 (E_RNA) where: Base-Base interactions energy: -169.427 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.222 local terms energy: -82.330107 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -226.384963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.384963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.384963 (E_RNA) where: Base-Base interactions energy: -137.501 where: short stacking energy: -64.034 Base-Backbone interact. energy: -0.003 local terms energy: -88.881141 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -225.382878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.382878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.382878 (E_RNA) where: Base-Base interactions energy: -155.243 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.389 local terms energy: -69.750763 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -179.358232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.358232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.358232 (E_RNA) where: Base-Base interactions energy: -105.293 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.290 local terms energy: -73.775182 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -108.468916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.468916 (E_RNA) where: Base-Base interactions energy: -59.988 where: short stacking energy: -25.886 Base-Backbone interact. energy: -1.263 local terms energy: -47.217723 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -9.301 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -102.540825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.540825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.540825 (E_RNA) where: Base-Base interactions energy: -42.425 where: short stacking energy: -34.549 Base-Backbone interact. energy: 0.093 local terms energy: -60.209218 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -98.271831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.271831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.271831 (E_RNA) where: Base-Base interactions energy: -47.924 where: short stacking energy: -14.784 Base-Backbone interact. energy: -1.423 local terms energy: -48.924573 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -2.209 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -81.944575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.944575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.944575 (E_RNA) where: Base-Base interactions energy: -21.915 where: short stacking energy: -21.512 Base-Backbone interact. energy: -0.262 local terms energy: -59.767746 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -265.412360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.412360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412360 (E_RNA) where: Base-Base interactions energy: -181.636 where: short stacking energy: -81.306 Base-Backbone interact. energy: -0.658 local terms energy: -83.118841 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -261.555214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.555214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.555214 (E_RNA) where: Base-Base interactions energy: -174.944 where: short stacking energy: -75.129 Base-Backbone interact. energy: -0.081 local terms energy: -86.530659 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -248.512184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.512184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.512184 (E_RNA) where: Base-Base interactions energy: -159.069 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.094 local terms energy: -89.349144 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -238.823554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.823554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.823554 (E_RNA) where: Base-Base interactions energy: -156.800 where: short stacking energy: -81.651 Base-Backbone interact. energy: 1.744 local terms energy: -83.767170 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -209.264445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.264445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.264445 (E_RNA) where: Base-Base interactions energy: -128.171 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.176 local terms energy: -80.918128 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -157.524556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.524556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.524556 (E_RNA) where: Base-Base interactions energy: -94.078 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.183 local terms energy: -63.263773 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -105.990113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.990113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.990113 (E_RNA) where: Base-Base interactions energy: -47.664 where: short stacking energy: -24.792 Base-Backbone interact. energy: -1.051 local terms energy: -57.275116 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -102.670699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.670699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670699 (E_RNA) where: Base-Base interactions energy: -46.783 where: short stacking energy: -15.871 Base-Backbone interact. energy: -0.412 local terms energy: -55.475953 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: 4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -93.874145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.874145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.874145 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -26.900 Base-Backbone interact. energy: -0.144 local terms energy: -58.127096 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -0.420 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -100.861787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.861787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.861787 (E_RNA) where: Base-Base interactions energy: -48.445 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.395 local terms energy: -52.021767 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -265.568925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.568925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.568925 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -82.511 Base-Backbone interact. energy: 0.078 local terms energy: -86.482305 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -23.084 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -246.418913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.418913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.418913 (E_RNA) where: Base-Base interactions energy: -160.690 where: short stacking energy: -71.230 Base-Backbone interact. energy: -0.183 local terms energy: -85.545912 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -247.885361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.885361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.885361 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -77.096 Base-Backbone interact. energy: 0.741 local terms energy: -85.097028 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -220.859329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.859329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.859329 (E_RNA) where: Base-Base interactions energy: -136.965 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.020 local terms energy: -83.873872 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -217.965555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.965555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.965555 (E_RNA) where: Base-Base interactions energy: -136.215 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.207 local terms energy: -81.542973 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -143.971361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.971361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.971361 (E_RNA) where: Base-Base interactions energy: -79.097 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.045 local terms energy: -64.828762 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -99.787507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.787507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.787507 (E_RNA) where: Base-Base interactions energy: -42.024 where: short stacking energy: -31.701 Base-Backbone interact. energy: -0.274 local terms energy: -57.489574 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -90.087919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.087919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.087919 (E_RNA) where: Base-Base interactions energy: -31.114 where: short stacking energy: -16.427 Base-Backbone interact. energy: -0.607 local terms energy: -58.367433 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: 1.617 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -91.348201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.348201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.348201 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -34.300 Base-Backbone interact. energy: -0.023 local terms energy: -55.204776 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -8.857 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -90.153310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.153310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.153310 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -21.194 Base-Backbone interact. energy: -0.066 local terms energy: -58.533433 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -0.858 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: 389 Temperature: 0.900000 Total energy: -256.042592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.042592 (E_RNA) where: Base-Base interactions energy: -163.730 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.236 local terms energy: -92.076564 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -260.718021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.718021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.718021 (E_RNA) where: Base-Base interactions energy: -166.968 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.013 local terms energy: -93.736618 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -25.870 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -255.464380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.464380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.464380 (E_RNA) where: Base-Base interactions energy: -166.947 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.218 local terms energy: -88.300079 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -23.631 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -222.482684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.482684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.482684 (E_RNA) where: Base-Base interactions energy: -141.565 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.086 local terms energy: -80.832342 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -214.919098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.919098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.919098 (E_RNA) where: Base-Base interactions energy: -135.978 where: short stacking energy: -58.320 Base-Backbone interact. energy: -0.629 local terms energy: -78.312164 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -147.035606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.035606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.035606 (E_RNA) where: Base-Base interactions energy: -69.997 where: short stacking energy: -36.822 Base-Backbone interact. energy: -0.553 local terms energy: -76.485766 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -109.906497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.906497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.906497 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -27.212 Base-Backbone interact. energy: 1.225 local terms energy: -71.651659 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -92.004326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.004326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.004326 (E_RNA) where: Base-Base interactions energy: -31.431 where: short stacking energy: -25.444 Base-Backbone interact. energy: -0.918 local terms energy: -59.655850 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -83.063908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.063908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.063908 (E_RNA) where: Base-Base interactions energy: -22.205 where: short stacking energy: -21.681 Base-Backbone interact. energy: -1.209 local terms energy: -59.649999 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -89.070419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.070419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.070419 (E_RNA) where: Base-Base interactions energy: -29.681 where: short stacking energy: -19.102 Base-Backbone interact. energy: 0.369 local terms energy: -59.758176 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -265.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.996747 (E_RNA) where: Base-Base interactions energy: -168.675 where: short stacking energy: -79.688 Base-Backbone interact. energy: -0.004 local terms energy: -97.317524 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -259.082079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.082079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.082079 (E_RNA) where: Base-Base interactions energy: -172.414 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.134 local terms energy: -86.534003 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -251.328453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.328453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.328453 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.029 local terms energy: -83.722688 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -223.484925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.484925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.484925 (E_RNA) where: Base-Base interactions energy: -143.036 where: short stacking energy: -61.329 Base-Backbone interact. energy: -0.182 local terms energy: -80.266392 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -212.019704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.019704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.019704 (E_RNA) where: Base-Base interactions energy: -144.938 where: short stacking energy: -72.717 Base-Backbone interact. energy: 0.937 local terms energy: -68.019333 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -188.592326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.592326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.592326 (E_RNA) where: Base-Base interactions energy: -124.685 where: short stacking energy: -60.008 Base-Backbone interact. energy: 1.232 local terms energy: -65.139654 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -10.313 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -96.805862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.805862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.805862 (E_RNA) where: Base-Base interactions energy: -37.423 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.182 local terms energy: -59.201395 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -5.801 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -97.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.772398 (E_RNA) where: Base-Base interactions energy: -54.847 where: short stacking energy: -42.335 Base-Backbone interact. energy: 0.783 local terms energy: -43.708474 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -6.145 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -96.647848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.647848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.647848 (E_RNA) where: Base-Base interactions energy: -33.086 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.019 local terms energy: -63.542047 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -10.807 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -83.652269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.652269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.652269 (E_RNA) where: Base-Base interactions energy: -28.107 where: short stacking energy: -17.747 Base-Backbone interact. energy: -0.196 local terms energy: -55.348728 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -272.114219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.114219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.114219 (E_RNA) where: Base-Base interactions energy: -175.932 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.002 local terms energy: -96.179818 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -25.882 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -257.090802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.090802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.090802 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -80.520 Base-Backbone interact. energy: 1.093 local terms energy: -92.642611 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -24.660 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: 391 Temperature: 1.000000 Total energy: -254.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.937361 (E_RNA) where: Base-Base interactions energy: -176.528 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.273 local terms energy: -78.136188 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -224.102874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.102874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.102874 (E_RNA) where: Base-Base interactions energy: -144.734 where: short stacking energy: -74.919 Base-Backbone interact. energy: -0.202 local terms energy: -79.166383 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -218.442825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.442825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.442825 (E_RNA) where: Base-Base interactions energy: -138.605 where: short stacking energy: -56.545 Base-Backbone interact. energy: -0.053 local terms energy: -79.784979 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -176.272110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.272110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.272110 (E_RNA) where: Base-Base interactions energy: -111.535 where: short stacking energy: -50.119 Base-Backbone interact. energy: 0.054 local terms energy: -64.791282 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -107.751774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.751774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.751774 (E_RNA) where: Base-Base interactions energy: -43.226 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.016 local terms energy: -64.510240 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -119.050957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.050957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.050957 (E_RNA) where: Base-Base interactions energy: -60.185 where: short stacking energy: -34.736 Base-Backbone interact. energy: 0.649 local terms energy: -59.515372 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -91.025070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.025070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.025070 (E_RNA) where: Base-Base interactions energy: -39.521 where: short stacking energy: -20.423 Base-Backbone interact. energy: 0.190 local terms energy: -51.694471 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -1.653 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -74.566513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.566513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.566513 (E_RNA) where: Base-Base interactions energy: -13.975 where: short stacking energy: -10.375 Base-Backbone interact. energy: -0.384 local terms energy: -60.207600 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -270.290495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.290495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.290495 (E_RNA) where: Base-Base interactions energy: -173.630 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.110 local terms energy: -96.550626 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -254.365841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.365841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.365841 (E_RNA) where: Base-Base interactions energy: -166.461 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.034 local terms energy: -87.870661 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -252.351494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.351494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.351494 (E_RNA) where: Base-Base interactions energy: -177.338 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.268 local terms energy: -74.745730 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -14.729 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: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -231.455606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.455606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455606 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.027 local terms energy: -78.965351 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -231.838072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.838072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.838072 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.233 local terms energy: -77.352692 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -19.688 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -154.820009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.820009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.820009 (E_RNA) where: Base-Base interactions energy: -88.458 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.309 local terms energy: -66.053304 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -6.741 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -172.925465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.925465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.925465 (E_RNA) where: Base-Base interactions energy: -100.687 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.627 local terms energy: -71.611422 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -91.418828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.418828 (E_RNA) where: Base-Base interactions energy: -32.425 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.129 local terms energy: -58.865371 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -7.358 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -80.113267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.113267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.113267 (E_RNA) where: Base-Base interactions energy: -26.144 where: short stacking energy: -23.235 Base-Backbone interact. energy: 1.236 local terms energy: -55.205026 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -88.840209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.840209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.840209 (E_RNA) where: Base-Base interactions energy: -26.981 where: short stacking energy: -24.098 Base-Backbone interact. energy: -1.140 local terms energy: -60.719657 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -273.471286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.471286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.471286 (E_RNA) where: Base-Base interactions energy: -176.361 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.695 local terms energy: -96.414790 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -273.934848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.934848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.934848 (E_RNA) where: Base-Base interactions energy: -180.693 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.162 local terms energy: -93.079835 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -18.825 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -250.790630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.790630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.790630 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.170 local terms energy: -86.112207 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -237.843268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.843268 (E_RNA) where: Base-Base interactions energy: -154.321 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.713 local terms energy: -82.808633 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -22.696 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: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -228.179677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.179677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.179677 (E_RNA) where: Base-Base interactions energy: -153.319 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.159 local terms energy: -74.701785 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -191.525197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.525197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.525197 (E_RNA) where: Base-Base interactions energy: -122.504 where: short stacking energy: -55.666 Base-Backbone interact. energy: -1.046 local terms energy: -67.975065 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -179.352621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.352621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.352621 (E_RNA) where: Base-Base interactions energy: -106.502 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.023 local terms energy: -72.827026 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -96.220387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.220387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220387 (E_RNA) where: Base-Base interactions energy: -40.737 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.237 local terms energy: -55.245522 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -5.847 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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -82.341747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.341747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.341747 (E_RNA) where: Base-Base interactions energy: -23.465 where: short stacking energy: -20.591 Base-Backbone interact. energy: -0.380 local terms energy: -58.497043 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: 3.917 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -78.580692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.580692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.580692 (E_RNA) where: Base-Base interactions energy: -27.548 where: short stacking energy: -25.324 Base-Backbone interact. energy: -0.137 local terms energy: -50.896259 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -264.487807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.487807 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.797 local terms energy: -95.387104 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -262.927673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.927673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.927673 (E_RNA) where: Base-Base interactions energy: -179.673 where: short stacking energy: -69.269 Base-Backbone interact. energy: 0.014 local terms energy: -83.268653 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -236.943363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.943363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.943363 (E_RNA) where: Base-Base interactions energy: -158.443 where: short stacking energy: -74.330 Base-Backbone interact. energy: -0.038 local terms energy: -78.461788 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -24.000 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -233.000451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000451 (E_RNA) where: Base-Base interactions energy: -148.206 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.128 local terms energy: -84.666918 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -22.163 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: 394 Temperature: 1.100000 Total energy: -204.145127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.145127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.145127 (E_RNA) where: Base-Base interactions energy: -132.936 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.249 local terms energy: -70.959740 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -195.098144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.098144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.098144 (E_RNA) where: Base-Base interactions energy: -128.519 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.063 local terms energy: -66.515489 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -163.489171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.489171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.489171 (E_RNA) where: Base-Base interactions energy: -98.753 where: short stacking energy: -54.561 Base-Backbone interact. energy: 1.922 local terms energy: -66.657776 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.095 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -86.224702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.224702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.224702 (E_RNA) where: Base-Base interactions energy: -39.080 where: short stacking energy: -25.585 Base-Backbone interact. energy: -0.006 local terms energy: -47.138854 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -80.154634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.154634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.154634 (E_RNA) where: Base-Base interactions energy: -27.339 where: short stacking energy: -26.466 Base-Backbone interact. energy: 1.024 local terms energy: -53.839589 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -87.809595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.809595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.809595 (E_RNA) where: Base-Base interactions energy: -31.474 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.324 local terms energy: -56.010796 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: 0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -264.507921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.507921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.507921 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.235 local terms energy: -92.084641 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -273.292789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.292789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.292789 (E_RNA) where: Base-Base interactions energy: -175.888 where: short stacking energy: -78.585 Base-Backbone interact. energy: -0.439 local terms energy: -96.966303 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -250.943786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.943786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.943786 (E_RNA) where: Base-Base interactions energy: -168.380 where: short stacking energy: -76.452 Base-Backbone interact. energy: -0.702 local terms energy: -81.861160 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -249.727961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.727961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.727961 (E_RNA) where: Base-Base interactions energy: -161.785 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.719 local terms energy: -87.223627 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -211.757668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.757668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.757668 (E_RNA) where: Base-Base interactions energy: -131.487 where: short stacking energy: -67.963 Base-Backbone interact. energy: -0.099 local terms energy: -80.171723 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -23.054 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -202.593688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.593688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.593688 (E_RNA) where: Base-Base interactions energy: -134.651 where: short stacking energy: -60.869 Base-Backbone interact. energy: 0.340 local terms energy: -68.282470 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -162.714744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.714744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.714744 (E_RNA) where: Base-Base interactions energy: -91.664 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.021 local terms energy: -71.029810 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -13.303 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: 395 Temperature: 1.250000 Total energy: -99.380503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.380503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.380503 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -16.502 Base-Backbone interact. energy: -0.675 local terms energy: -56.474690 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -96.043394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.043394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.043394 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -38.461 Base-Backbone interact. energy: -0.460 local terms energy: -57.123256 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -81.385216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.385216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.385216 (E_RNA) where: Base-Base interactions energy: -41.461 where: short stacking energy: -12.670 Base-Backbone interact. energy: -0.244 local terms energy: -39.679817 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -9.706 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: 8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -257.979995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.979995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.979995 (E_RNA) where: Base-Base interactions energy: -171.966 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.408 local terms energy: -85.606547 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -253.979691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.979691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.979691 (E_RNA) where: Base-Base interactions energy: -165.193 where: short stacking energy: -75.818 Base-Backbone interact. energy: 0.435 local terms energy: -89.222391 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -256.989067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.989067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.989067 (E_RNA) where: Base-Base interactions energy: -164.044 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.015 local terms energy: -92.929832 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -238.138626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.138626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.138626 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.004 local terms energy: -87.354219 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -205.979881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.979881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.979881 (E_RNA) where: Base-Base interactions energy: -127.616 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.008 local terms energy: -78.355625 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.344 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -208.658283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.658283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.658283 (E_RNA) where: Base-Base interactions energy: -133.002 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.151 local terms energy: -75.506088 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -143.213292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.213292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.213292 (E_RNA) where: Base-Base interactions energy: -76.332 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.092 local terms energy: -66.789003 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -90.761864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.761864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.761864 (E_RNA) where: Base-Base interactions energy: -42.238 where: short stacking energy: -18.515 Base-Backbone interact. energy: -0.161 local terms energy: -48.362415 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -8.968 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -98.645993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.645993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.645993 (E_RNA) where: Base-Base interactions energy: -46.957 where: short stacking energy: -26.802 Base-Backbone interact. energy: -0.159 local terms energy: -51.529981 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -2.641 tors. eta vs tors. theta energy: 4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -86.956017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.956017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.956017 (E_RNA) where: Base-Base interactions energy: -24.681 where: short stacking energy: -17.143 Base-Backbone interact. energy: 1.671 local terms energy: -63.946792 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -250.179663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.179663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.179663 (E_RNA) where: Base-Base interactions energy: -159.504 where: short stacking energy: -71.909 Base-Backbone interact. energy: -0.410 local terms energy: -90.266137 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -259.048154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.048154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.048154 (E_RNA) where: Base-Base interactions energy: -162.999 where: short stacking energy: -80.932 Base-Backbone interact. energy: -0.412 local terms energy: -95.637361 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -245.684881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.684881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.684881 (E_RNA) where: Base-Base interactions energy: -157.710 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.019 local terms energy: -87.956385 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -245.154989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.154989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.154989 (E_RNA) where: Base-Base interactions energy: -161.432 where: short stacking energy: -60.910 Base-Backbone interact. energy: -0.030 local terms energy: -83.693219 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -216.648722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.648722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.648722 (E_RNA) where: Base-Base interactions energy: -135.353 where: short stacking energy: -68.505 Base-Backbone interact. energy: -0.948 local terms energy: -80.347112 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -17.600 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -208.565165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.565165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.565165 (E_RNA) where: Base-Base interactions energy: -140.245 where: short stacking energy: -61.109 Base-Backbone interact. energy: 2.051 local terms energy: -70.370507 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -14.808 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -148.792317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.792317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.792317 (E_RNA) where: Base-Base interactions energy: -88.383 where: short stacking energy: -49.492 Base-Backbone interact. energy: -0.377 local terms energy: -60.032642 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -173.573976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.573976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.573976 (E_RNA) where: Base-Base interactions energy: -98.857 where: short stacking energy: -41.781 Base-Backbone interact. energy: -1.471 local terms energy: -73.245504 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -86.142328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.142328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.142328 (E_RNA) where: Base-Base interactions energy: -34.026 where: short stacking energy: -18.547 Base-Backbone interact. energy: -0.140 local terms energy: -51.975898 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -2.361 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -85.621770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.621770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.621770 (E_RNA) where: Base-Base interactions energy: -21.254 where: short stacking energy: -21.254 Base-Backbone interact. energy: -0.235 local terms energy: -64.132789 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -272.265183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.265183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.265183 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.611 local terms energy: -98.926576 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -235.748075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.748075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.748075 (E_RNA) where: Base-Base interactions energy: -148.937 where: short stacking energy: -65.565 Base-Backbone interact. energy: -0.228 local terms energy: -86.582977 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -16.725 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -240.301381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.301381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.301381 (E_RNA) where: Base-Base interactions energy: -159.049 where: short stacking energy: -73.908 Base-Backbone interact. energy: -0.168 local terms energy: -81.084394 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -245.242415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242415 (E_RNA) where: Base-Base interactions energy: -158.505 where: short stacking energy: -72.876 Base-Backbone interact. energy: -0.460 local terms energy: -86.277000 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -210.935330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.935330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.935330 (E_RNA) where: Base-Base interactions energy: -140.125 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.046 local terms energy: -70.764976 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -208.659008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.659008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.659008 (E_RNA) where: Base-Base interactions energy: -132.144 where: short stacking energy: -63.577 Base-Backbone interact. energy: -0.044 local terms energy: -76.470736 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -200.637239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.637239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.637239 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -52.230 Base-Backbone interact. energy: -0.743 local terms energy: -74.256751 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -126.731851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.731851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.731851 (E_RNA) where: Base-Base interactions energy: -71.204 where: short stacking energy: -36.250 Base-Backbone interact. energy: 0.608 local terms energy: -56.135716 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -90.151280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.151280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.151280 (E_RNA) where: Base-Base interactions energy: -28.828 where: short stacking energy: -25.628 Base-Backbone interact. energy: -0.121 local terms energy: -61.201989 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -10.315 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -93.836816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.836816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.836816 (E_RNA) where: Base-Base interactions energy: -41.222 where: short stacking energy: -17.802 Base-Backbone interact. energy: -0.444 local terms energy: -52.170453 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -263.568321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.568321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.568321 (E_RNA) where: Base-Base interactions energy: -169.098 where: short stacking energy: -82.685 Base-Backbone interact. energy: 1.085 local terms energy: -95.555788 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -246.360076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.360076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.360076 (E_RNA) where: Base-Base interactions energy: -161.499 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.102 local terms energy: -84.759036 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -20.590 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -244.451729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.451729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.451729 (E_RNA) where: Base-Base interactions energy: -150.788 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.330 local terms energy: -93.334091 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -234.129254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.129254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.129254 (E_RNA) where: Base-Base interactions energy: -153.196 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.317 local terms energy: -80.615743 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -17.593 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -211.333218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.333218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.333218 (E_RNA) where: Base-Base interactions energy: -128.818 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.105 local terms energy: -82.409646 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -244.187587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.187587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.187587 (E_RNA) where: Base-Base interactions energy: -162.062 where: short stacking energy: -68.745 Base-Backbone interact. energy: -0.407 local terms energy: -81.718277 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -22.146 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: 399 Temperature: 1.200000 Total energy: -183.451767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.451767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.451767 (E_RNA) where: Base-Base interactions energy: -123.978 where: short stacking energy: -50.453 Base-Backbone interact. energy: -0.221 local terms energy: -59.252882 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -90.996871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.996871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.996871 (E_RNA) where: Base-Base interactions energy: -34.969 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.168 local terms energy: -55.860474 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -124.707362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.707362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.707362 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.116 local terms energy: -60.520587 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -79.357160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.357160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.357160 (E_RNA) where: Base-Base interactions energy: -18.589 where: short stacking energy: -17.372 Base-Backbone interact. energy: -0.247 local terms energy: -60.521762 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -252.878837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.878837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.878837 (E_RNA) where: Base-Base interactions energy: -163.629 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.072 local terms energy: -89.177634 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -20.604 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -259.338889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.338889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.338889 (E_RNA) where: Base-Base interactions energy: -170.228 where: short stacking energy: -77.220 Base-Backbone interact. energy: -1.155 local terms energy: -87.955718 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -25.114 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -255.263527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.263527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.263527 (E_RNA) where: Base-Base interactions energy: -161.977 where: short stacking energy: -81.831 Base-Backbone interact. energy: -0.150 local terms energy: -93.136437 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -227.997609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.997609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.997609 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.780 local terms energy: -79.233298 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -21.710 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -239.917590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.917590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.917590 (E_RNA) where: Base-Base interactions energy: -160.223 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.217 local terms energy: -79.477544 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -24.940 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -205.326664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.326664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.326664 (E_RNA) where: Base-Base interactions energy: -125.542 where: short stacking energy: -54.316 Base-Backbone interact. energy: -0.026 local terms energy: -79.758572 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -16.858 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -195.241061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.241061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.241061 (E_RNA) where: Base-Base interactions energy: -121.713 where: short stacking energy: -50.137 Base-Backbone interact. energy: -0.069 local terms energy: -73.458864 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -100.726833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.726833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.726833 (E_RNA) where: Base-Base interactions energy: -36.223 where: short stacking energy: -36.207 Base-Backbone interact. energy: 0.584 local terms energy: -65.088464 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -93.461309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.461309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.461309 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -26.291 Base-Backbone interact. energy: 0.120 local terms energy: -52.839131 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -78.583035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.583035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.583035 (E_RNA) where: Base-Base interactions energy: -32.866 where: short stacking energy: -28.546 Base-Backbone interact. energy: -0.233 local terms energy: -45.484033 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: 0.066 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -270.916782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.916782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.916782 (E_RNA) where: Base-Base interactions energy: -177.637 where: short stacking energy: -84.533 Base-Backbone interact. energy: -0.517 local terms energy: -92.762611 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -262.444869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.444869 (E_RNA) where: Base-Base interactions energy: -166.341 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.445 local terms energy: -95.659190 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -251.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.996820 (E_RNA) where: Base-Base interactions energy: -164.004 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.339 local terms energy: -87.654199 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -227.013776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.013776 (E_RNA) where: Base-Base interactions energy: -150.416 where: short stacking energy: -73.170 Base-Backbone interact. energy: 3.064 local terms energy: -79.661755 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -11.171 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -210.397625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.397625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.397625 (E_RNA) where: Base-Base interactions energy: -127.514 where: short stacking energy: -58.896 Base-Backbone interact. energy: -0.250 local terms energy: -82.633944 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -13.437 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -204.491971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.491971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.491971 (E_RNA) where: Base-Base interactions energy: -129.720 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.276 local terms energy: -74.496404 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -15.789 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -211.634545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.634545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.634545 (E_RNA) where: Base-Base interactions energy: -137.930 where: short stacking energy: -61.738 Base-Backbone interact. energy: -0.076 local terms energy: -73.628707 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -18.072 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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -95.284969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.284969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.284969 (E_RNA) where: Base-Base interactions energy: -29.362 where: short stacking energy: -26.926 Base-Backbone interact. energy: -0.727 local terms energy: -65.195827 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -92.251031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.251031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.251031 (E_RNA) where: Base-Base interactions energy: -22.751 where: short stacking energy: -22.751 Base-Backbone interact. energy: -0.234 local terms energy: -69.265919 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -83.695789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.695789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.695789 (E_RNA) where: Base-Base interactions energy: -24.317 where: short stacking energy: -19.252 Base-Backbone interact. energy: 0.566 local terms energy: -59.944234 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -5.289 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -265.779888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.779888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.779888 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.491 local terms energy: -90.498433 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -19.369 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -251.135095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.135095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.135095 (E_RNA) where: Base-Base interactions energy: -160.107 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.003 local terms energy: -91.025180 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -238.645344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.645344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.645344 (E_RNA) where: Base-Base interactions energy: -154.774 where: short stacking energy: -65.796 Base-Backbone interact. energy: 0.584 local terms energy: -84.455354 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -246.988902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.988902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.988902 (E_RNA) where: Base-Base interactions energy: -162.960 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.861 local terms energy: -83.168138 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -212.501030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.501030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.501030 (E_RNA) where: Base-Base interactions energy: -137.108 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.020 local terms energy: -75.372853 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -217.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.704002 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.384 local terms energy: -69.596221 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -191.378013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.378013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.378013 (E_RNA) where: Base-Base interactions energy: -120.850 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.113 local terms energy: -70.415049 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -89.602291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.602291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.602291 (E_RNA) where: Base-Base interactions energy: -30.458 where: short stacking energy: -29.206 Base-Backbone interact. energy: 2.371 local terms energy: -61.515042 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -84.070291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.070291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.070291 (E_RNA) where: Base-Base interactions energy: -35.876 where: short stacking energy: -9.426 Base-Backbone interact. energy: -0.169 local terms energy: -48.025276 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -2.472 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: 4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -74.522682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.522682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.522682 (E_RNA) where: Base-Base interactions energy: -23.200 where: short stacking energy: -19.704 Base-Backbone interact. energy: -0.168 local terms energy: -51.154806 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: 0.120 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -260.877715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.877715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.877715 (E_RNA) where: Base-Base interactions energy: -174.563 where: short stacking energy: -77.904 Base-Backbone interact. energy: -0.099 local terms energy: -86.215415 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -233.867496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.867496 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -64.895 Base-Backbone interact. energy: 0.944 local terms energy: -81.785777 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -251.743686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.743686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.743686 (E_RNA) where: Base-Base interactions energy: -173.594 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.248 local terms energy: -77.901550 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -243.298819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.298819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.298819 (E_RNA) where: Base-Base interactions energy: -160.889 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.176 local terms energy: -82.233922 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -222.982143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.982143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.982143 (E_RNA) where: Base-Base interactions energy: -144.023 where: short stacking energy: -63.025 Base-Backbone interact. energy: -0.174 local terms energy: -78.785270 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -213.517546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.517546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.517546 (E_RNA) where: Base-Base interactions energy: -132.651 where: short stacking energy: -62.800 Base-Backbone interact. energy: -0.067 local terms energy: -80.799213 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -191.243716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.243716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.243716 (E_RNA) where: Base-Base interactions energy: -117.530 where: short stacking energy: -52.693 Base-Backbone interact. energy: -0.301 local terms energy: -73.413262 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -101.964366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.964366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.964366 (E_RNA) where: Base-Base interactions energy: -46.806 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.362 local terms energy: -54.796749 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -100.379684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.379684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.379684 (E_RNA) where: Base-Base interactions energy: -46.233 where: short stacking energy: -36.694 Base-Backbone interact. energy: 5.525 local terms energy: -59.672197 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -88.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.308890 (E_RNA) where: Base-Base interactions energy: -29.430 where: short stacking energy: -22.392 Base-Backbone interact. energy: -0.470 local terms energy: -58.408876 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 2.204 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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -243.584737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.584737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.584737 (E_RNA) where: Base-Base interactions energy: -158.777 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.545 local terms energy: -84.262725 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -259.608282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.608282 (E_RNA) where: Base-Base interactions energy: -168.360 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.123 local terms energy: -91.124788 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -22.999 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -255.327976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.327976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.327976 (E_RNA) where: Base-Base interactions energy: -170.711 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.109 local terms energy: -84.507878 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -250.139635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.139635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.139635 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.298 local terms energy: -88.210667 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -23.491 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -215.069600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.069600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.069600 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -69.524 Base-Backbone interact. energy: 0.838 local terms energy: -72.657990 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -19.934 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -208.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.752855 (E_RNA) where: Base-Base interactions energy: -134.195 where: short stacking energy: -61.169 Base-Backbone interact. energy: 1.818 local terms energy: -76.375387 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -105.626432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.626432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.626432 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.368 local terms energy: -60.382328 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -182.753091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.753091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.753091 (E_RNA) where: Base-Base interactions energy: -109.629 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.851 local terms energy: -72.273813 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -87.021772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.021772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.021772 (E_RNA) where: Base-Base interactions energy: -31.043 where: short stacking energy: -22.649 Base-Backbone interact. energy: -0.321 local terms energy: -55.658083 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: 1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -88.316730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.316730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.316730 (E_RNA) where: Base-Base interactions energy: -33.452 where: short stacking energy: -19.723 Base-Backbone interact. energy: -0.394 local terms energy: -54.471470 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: 4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -249.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.362279 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.075 local terms energy: -91.681243 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -275.792455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.792455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.792455 (E_RNA) where: Base-Base interactions energy: -179.415 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.081 local terms energy: -96.295876 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -252.329669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.329669 (E_RNA) where: Base-Base interactions energy: -165.325 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.369 local terms energy: -86.635066 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -22.539 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -248.716030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.716030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.716030 (E_RNA) where: Base-Base interactions energy: -153.114 where: short stacking energy: -73.797 Base-Backbone interact. energy: -0.413 local terms energy: -95.189175 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -228.033354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.033354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.033354 (E_RNA) where: Base-Base interactions energy: -146.351 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.022 local terms energy: -81.660682 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -19.825 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: 405 Temperature: 1.150000 Total energy: -207.614574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.614574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.614574 (E_RNA) where: Base-Base interactions energy: -121.421 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.952 local terms energy: -85.241462 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -109.531860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.531860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.531860 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -37.126 Base-Backbone interact. energy: -1.173 local terms energy: -62.424285 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -211.129883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.129883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.129883 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.782 local terms energy: -70.726618 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -18.417 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -92.193968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.193968 (E_RNA) where: Base-Base interactions energy: -46.142 where: short stacking energy: -18.683 Base-Backbone interact. energy: -0.114 local terms energy: -45.938372 where: bonds (distance) C4'-P energy: -7.691 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -84.758175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.758175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.758175 (E_RNA) where: Base-Base interactions energy: -32.966 where: short stacking energy: -25.274 Base-Backbone interact. energy: -0.398 local terms energy: -51.394955 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -2.871 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -263.980923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.980923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.980923 (E_RNA) where: Base-Base interactions energy: -169.708 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.004 local terms energy: -94.268127 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -258.842437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.842437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.842437 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.016 local terms energy: -102.359577 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -256.878096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.878096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.878096 (E_RNA) where: Base-Base interactions energy: -168.041 where: short stacking energy: -68.337 Base-Backbone interact. energy: -0.226 local terms energy: -88.611623 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -21.994 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: 406 Temperature: 1.050000 Total energy: -228.888113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.888113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.888113 (E_RNA) where: Base-Base interactions energy: -142.684 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.169 local terms energy: -86.034382 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -236.165293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.165293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.165293 (E_RNA) where: Base-Base interactions energy: -151.709 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.014 local terms energy: -84.442871 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -202.359710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.359710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.359710 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.008 local terms energy: -76.638547 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -191.501621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.501621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.501621 (E_RNA) where: Base-Base interactions energy: -132.954 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.302 local terms energy: -58.245434 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -104.736227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.736227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.736227 (E_RNA) where: Base-Base interactions energy: -60.232 where: short stacking energy: -25.742 Base-Backbone interact. energy: 1.139 local terms energy: -45.643126 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -95.962227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.962227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.962227 (E_RNA) where: Base-Base interactions energy: -32.713 where: short stacking energy: -25.243 Base-Backbone interact. energy: -0.126 local terms energy: -63.123773 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -6.851 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -93.474133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.474133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.474133 (E_RNA) where: Base-Base interactions energy: -37.153 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.046 local terms energy: -56.274777 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -7.683 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -5.836 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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -260.703055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703055 (E_RNA) where: Base-Base interactions energy: -164.764 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.041 local terms energy: -95.898021 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -261.723114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.723114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.723114 (E_RNA) where: Base-Base interactions energy: -172.623 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.088 local terms energy: -89.012764 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -257.740553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.740553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.740553 (E_RNA) where: Base-Base interactions energy: -166.584 where: short stacking energy: -72.267 Base-Backbone interact. energy: 0.925 local terms energy: -92.082291 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -253.092160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.092160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.092160 (E_RNA) where: Base-Base interactions energy: -163.793 where: short stacking energy: -72.706 Base-Backbone interact. energy: -1.131 local terms energy: -88.167740 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -207.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.973744 (E_RNA) where: Base-Base interactions energy: -125.374 where: short stacking energy: -52.808 Base-Backbone interact. energy: -0.040 local terms energy: -82.559380 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -15.874 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -178.377623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.377623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.377623 (E_RNA) where: Base-Base interactions energy: -101.255 where: short stacking energy: -53.259 Base-Backbone interact. energy: 1.019 local terms energy: -78.141799 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -15.622 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -205.464864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.464864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.464864 (E_RNA) where: Base-Base interactions energy: -137.893 where: short stacking energy: -60.160 Base-Backbone interact. energy: -0.201 local terms energy: -67.370444 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -94.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.064393 (E_RNA) where: Base-Base interactions energy: -33.500 where: short stacking energy: -18.497 Base-Backbone interact. energy: -0.191 local terms energy: -60.373544 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -95.539042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.539042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.539042 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -37.274 Base-Backbone interact. energy: -0.536 local terms energy: -57.729231 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -87.798277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.798277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.798277 (E_RNA) where: Base-Base interactions energy: -29.928 where: short stacking energy: -17.373 Base-Backbone interact. energy: -0.273 local terms energy: -57.597613 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -260.072974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.072974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.072974 (E_RNA) where: Base-Base interactions energy: -167.131 where: short stacking energy: -75.112 Base-Backbone interact. energy: -0.053 local terms energy: -92.889438 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.196 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -264.403076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.403076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.403076 (E_RNA) where: Base-Base interactions energy: -175.025 where: short stacking energy: -83.889 Base-Backbone interact. energy: 0.014 local terms energy: -89.392084 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -248.779021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.779021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.779021 (E_RNA) where: Base-Base interactions energy: -157.867 where: short stacking energy: -63.754 Base-Backbone interact. energy: 0.401 local terms energy: -91.312677 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -244.129092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.129092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.129092 (E_RNA) where: Base-Base interactions energy: -171.691 where: short stacking energy: -75.367 Base-Backbone interact. energy: 1.639 local terms energy: -74.077057 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -231.129971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.129971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.129971 (E_RNA) where: Base-Base interactions energy: -152.312 where: short stacking energy: -71.493 Base-Backbone interact. energy: -0.210 local terms energy: -78.608401 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -190.232721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.232721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.232721 (E_RNA) where: Base-Base interactions energy: -117.684 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.606 local terms energy: -71.942621 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -186.758490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.758490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.758490 (E_RNA) where: Base-Base interactions energy: -117.024 where: short stacking energy: -55.037 Base-Backbone interact. energy: 0.377 local terms energy: -70.112334 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -104.797997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.797997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.797997 (E_RNA) where: Base-Base interactions energy: -47.039 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.229 local terms energy: -57.530246 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -93.033696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.033696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.033696 (E_RNA) where: Base-Base interactions energy: -34.529 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.560 local terms energy: -57.944334 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.228 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -83.675540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.675540 (E_RNA) where: Base-Base interactions energy: -25.911 where: short stacking energy: -25.911 Base-Backbone interact. energy: 2.359 local terms energy: -60.123153 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -1.312 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -264.856406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.856406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.856406 (E_RNA) where: Base-Base interactions energy: -177.424 where: short stacking energy: -79.681 Base-Backbone interact. energy: -0.000 local terms energy: -87.432160 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -25.089 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -268.637714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.637714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.637714 (E_RNA) where: Base-Base interactions energy: -178.224 where: short stacking energy: -89.745 Base-Backbone interact. energy: -0.292 local terms energy: -90.121153 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -227.005277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.005277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.005277 (E_RNA) where: Base-Base interactions energy: -139.924 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.099 local terms energy: -86.981945 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.803 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: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -231.753428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.753428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.753428 (E_RNA) where: Base-Base interactions energy: -153.208 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.074 local terms energy: -78.471301 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -246.302384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.302384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.302384 (E_RNA) where: Base-Base interactions energy: -151.650 where: short stacking energy: -68.590 Base-Backbone interact. energy: -1.194 local terms energy: -93.458904 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -24.355 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -190.901795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.901795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.901795 (E_RNA) where: Base-Base interactions energy: -114.887 where: short stacking energy: -49.677 Base-Backbone interact. energy: 0.773 local terms energy: -76.787147 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -196.298592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.298592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.298592 (E_RNA) where: Base-Base interactions energy: -122.765 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.468 local terms energy: -73.064942 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -15.907 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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -91.083572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.083572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.083572 (E_RNA) where: Base-Base interactions energy: -33.406 where: short stacking energy: -24.404 Base-Backbone interact. energy: -0.742 local terms energy: -56.935918 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -111.795891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.795891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.795891 (E_RNA) where: Base-Base interactions energy: -54.472 where: short stacking energy: -32.180 Base-Backbone interact. energy: -0.177 local terms energy: -57.146625 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -86.707008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.707008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.707008 (E_RNA) where: Base-Base interactions energy: -36.918 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.136 local terms energy: -49.652316 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -258.307914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.307914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.307914 (E_RNA) where: Base-Base interactions energy: -170.011 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.249 local terms energy: -88.048664 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -240.285328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.285328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.285328 (E_RNA) where: Base-Base interactions energy: -159.661 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.078 local terms energy: -80.546151 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -23.070 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -232.934398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.934398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.934398 (E_RNA) where: Base-Base interactions energy: -139.618 where: short stacking energy: -71.684 Base-Backbone interact. energy: -0.861 local terms energy: -92.456180 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -226.824327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824327 (E_RNA) where: Base-Base interactions energy: -148.214 where: short stacking energy: -69.802 Base-Backbone interact. energy: 0.197 local terms energy: -78.807199 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -205.503420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.503420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.503420 (E_RNA) where: Base-Base interactions energy: -124.652 where: short stacking energy: -55.150 Base-Backbone interact. energy: -0.357 local terms energy: -80.494180 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -14.830 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -205.298016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.298016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.298016 (E_RNA) where: Base-Base interactions energy: -126.978 where: short stacking energy: -57.909 Base-Backbone interact. energy: -0.162 local terms energy: -78.158436 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -199.073684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.073684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.073684 (E_RNA) where: Base-Base interactions energy: -124.131 where: short stacking energy: -57.943 Base-Backbone interact. energy: -0.842 local terms energy: -74.101512 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -89.128542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.128542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.128542 (E_RNA) where: Base-Base interactions energy: -23.617 where: short stacking energy: -23.617 Base-Backbone interact. energy: -0.274 local terms energy: -65.237560 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -2.775 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -88.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.582005 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -34.141 Base-Backbone interact. energy: 0.927 local terms energy: -49.386811 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -75.770793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.770793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.770793 (E_RNA) where: Base-Base interactions energy: -20.944 where: short stacking energy: -20.944 Base-Backbone interact. energy: -0.050 local terms energy: -54.776766 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: 0.448 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -260.060206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.060206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.060206 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -74.837 Base-Backbone interact. energy: -0.109 local terms energy: -90.017773 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -243.165008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.165008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.165008 (E_RNA) where: Base-Base interactions energy: -153.509 where: short stacking energy: -73.461 Base-Backbone interact. energy: 0.119 local terms energy: -89.774580 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -21.650 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -236.909907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.909907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.909907 (E_RNA) where: Base-Base interactions energy: -153.081 where: short stacking energy: -63.776 Base-Backbone interact. energy: -0.394 local terms energy: -83.435412 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -220.046261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.046261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.046261 (E_RNA) where: Base-Base interactions energy: -138.878 where: short stacking energy: -62.619 Base-Backbone interact. energy: -0.230 local terms energy: -80.937588 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -224.298560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.298560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.298560 (E_RNA) where: Base-Base interactions energy: -140.946 where: short stacking energy: -66.040 Base-Backbone interact. energy: -0.032 local terms energy: -83.320662 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -216.913915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.913915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.913915 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.487 local terms energy: -90.066575 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -198.827876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.827876 (E_RNA) where: Base-Base interactions energy: -126.819 where: short stacking energy: -52.338 Base-Backbone interact. energy: 0.039 local terms energy: -72.048509 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -100.787913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.787913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.787913 (E_RNA) where: Base-Base interactions energy: -47.044 where: short stacking energy: -28.741 Base-Backbone interact. energy: -0.753 local terms energy: -52.990805 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -10.105 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -95.376107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.376107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.376107 (E_RNA) where: Base-Base interactions energy: -30.722 where: short stacking energy: -30.942 Base-Backbone interact. energy: -0.463 local terms energy: -64.190635 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -7.744 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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -84.625538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.625538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.625538 (E_RNA) where: Base-Base interactions energy: -33.378 where: short stacking energy: -12.805 Base-Backbone interact. energy: 0.240 local terms energy: -51.487479 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -260.108963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.108963 (E_RNA) where: Base-Base interactions energy: -169.832 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.980 local terms energy: -89.296333 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -255.079267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.079267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.079267 (E_RNA) where: Base-Base interactions energy: -162.252 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.014 local terms energy: -92.813437 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -24.450 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -232.757480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.757480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.757480 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -73.378 Base-Backbone interact. energy: 1.964 local terms energy: -86.897312 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -253.777115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.777115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.777115 (E_RNA) where: Base-Base interactions energy: -161.008 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.041 local terms energy: -92.728384 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -242.224498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.224498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.224498 (E_RNA) where: Base-Base interactions energy: -157.315 where: short stacking energy: -83.109 Base-Backbone interact. energy: 0.363 local terms energy: -85.272734 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -208.886551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.886551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.886551 (E_RNA) where: Base-Base interactions energy: -146.329 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.359 local terms energy: -62.198287 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -200.724677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.724677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.724677 (E_RNA) where: Base-Base interactions energy: -125.361 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.112 local terms energy: -75.251853 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -101.748423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.748423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748423 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -31.514 Base-Backbone interact. energy: -0.102 local terms energy: -65.062558 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -79.935538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.935538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.935538 (E_RNA) where: Base-Base interactions energy: -19.709 where: short stacking energy: -19.909 Base-Backbone interact. energy: -0.406 local terms energy: -59.820313 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -4.662 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -74.466893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.466893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.466893 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -19.948 Base-Backbone interact. energy: -0.148 local terms energy: -51.126253 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -267.694523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.694523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.694523 (E_RNA) where: Base-Base interactions energy: -176.940 where: short stacking energy: -83.045 Base-Backbone interact. energy: -1.753 local terms energy: -89.001177 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -220.044282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.044282 (E_RNA) where: Base-Base interactions energy: -136.415 where: short stacking energy: -59.003 Base-Backbone interact. energy: -0.113 local terms energy: -83.516312 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -18.198 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -257.652947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.652947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.652947 (E_RNA) where: Base-Base interactions energy: -165.472 where: short stacking energy: -79.058 Base-Backbone interact. energy: -0.014 local terms energy: -92.166988 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -246.075365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.075365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.075365 (E_RNA) where: Base-Base interactions energy: -159.508 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.048 local terms energy: -86.519900 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -207.919683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.919683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.919683 (E_RNA) where: Base-Base interactions energy: -132.584 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.324 local terms energy: -75.011589 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -18.266 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -219.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.627433 (E_RNA) where: Base-Base interactions energy: -148.689 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.198 local terms energy: -70.739479 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -209.669987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.669987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.669987 (E_RNA) where: Base-Base interactions energy: -134.563 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.082 local terms energy: -75.024355 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -93.492681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.492681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.492681 (E_RNA) where: Base-Base interactions energy: -29.033 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.036 local terms energy: -64.423941 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -98.057500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.057500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.057500 (E_RNA) where: Base-Base interactions energy: -31.706 where: short stacking energy: -31.317 Base-Backbone interact. energy: -0.083 local terms energy: -66.268989 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -82.815192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.815192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.815192 (E_RNA) where: Base-Base interactions energy: -21.724 where: short stacking energy: -21.724 Base-Backbone interact. energy: -0.489 local terms energy: -60.602649 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -265.797048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.797048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.797048 (E_RNA) where: Base-Base interactions energy: -170.343 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.117 local terms energy: -95.336597 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -246.810501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.810501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.810501 (E_RNA) where: Base-Base interactions energy: -164.118 where: short stacking energy: -68.001 Base-Backbone interact. energy: -0.470 local terms energy: -82.222335 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -260.154810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.154810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.154810 (E_RNA) where: Base-Base interactions energy: -171.592 where: short stacking energy: -89.244 Base-Backbone interact. energy: 0.671 local terms energy: -89.233656 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -247.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.439597 (E_RNA) where: Base-Base interactions energy: -163.970 where: short stacking energy: -67.516 Base-Backbone interact. energy: -0.357 local terms energy: -83.112761 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -208.271598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.271598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.271598 (E_RNA) where: Base-Base interactions energy: -127.907 where: short stacking energy: -61.537 Base-Backbone interact. energy: -0.237 local terms energy: -80.127642 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -186.743960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.743960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.743960 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -60.123 Base-Backbone interact. energy: 0.084 local terms energy: -62.866722 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -3.217 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -207.241258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.241258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.241258 (E_RNA) where: Base-Base interactions energy: -130.435 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.025 local terms energy: -76.781779 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -92.784361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.784361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.784361 (E_RNA) where: Base-Base interactions energy: -38.137 where: short stacking energy: -29.986 Base-Backbone interact. energy: 0.491 local terms energy: -55.138635 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -88.011362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.011362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.011362 (E_RNA) where: Base-Base interactions energy: -35.402 where: short stacking energy: -17.950 Base-Backbone interact. energy: 3.159 local terms energy: -55.768684 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -76.618965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.618965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.618965 (E_RNA) where: Base-Base interactions energy: -29.700 where: short stacking energy: -20.394 Base-Backbone interact. energy: 0.996 local terms energy: -47.915338 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: 4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -264.772007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.772007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.772007 (E_RNA) where: Base-Base interactions energy: -170.300 where: short stacking energy: -72.347 Base-Backbone interact. energy: -0.089 local terms energy: -94.382794 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -14.563 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -250.331032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.331032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.331032 (E_RNA) where: Base-Base interactions energy: -157.089 where: short stacking energy: -66.290 Base-Backbone interact. energy: -0.309 local terms energy: -92.933079 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -226.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.452256 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.427 local terms energy: -91.480291 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -245.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242976 (E_RNA) where: Base-Base interactions energy: -152.631 where: short stacking energy: -77.367 Base-Backbone interact. energy: -0.001 local terms energy: -92.610919 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.674 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: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -204.781070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.781070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.781070 (E_RNA) where: Base-Base interactions energy: -126.416 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.375 local terms energy: -77.989942 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -204.966557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.966557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.966557 (E_RNA) where: Base-Base interactions energy: -129.205 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.930 local terms energy: -74.831399 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -178.703144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.703144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.703144 (E_RNA) where: Base-Base interactions energy: -107.014 where: short stacking energy: -51.053 Base-Backbone interact. energy: -0.150 local terms energy: -71.538539 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -91.614970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.614970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.614970 (E_RNA) where: Base-Base interactions energy: -40.998 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.336 local terms energy: -50.280854 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -3.484 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: 415 Temperature: 1.300000 Total energy: -88.469889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.469889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.469889 (E_RNA) where: Base-Base interactions energy: -27.792 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.093 local terms energy: -60.585449 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -3.751 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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -80.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.377930 (E_RNA) where: Base-Base interactions energy: -23.341 where: short stacking energy: -13.177 Base-Backbone interact. energy: -0.332 local terms energy: -56.704958 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -265.628002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.628002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.628002 (E_RNA) where: Base-Base interactions energy: -179.336 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.040 local terms energy: -86.251764 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -21.462 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -263.074349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.074349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.074349 (E_RNA) where: Base-Base interactions energy: -169.852 where: short stacking energy: -79.212 Base-Backbone interact. energy: -0.008 local terms energy: -93.214223 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -24.937 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -256.136796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.136796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.136796 (E_RNA) where: Base-Base interactions energy: -172.781 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.048 local terms energy: -83.308585 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -226.963081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.963081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.963081 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.193 local terms energy: -78.561475 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -230.464457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.464457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.464457 (E_RNA) where: Base-Base interactions energy: -146.602 where: short stacking energy: -67.451 Base-Backbone interact. energy: -1.031 local terms energy: -82.831758 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -176.527333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.527333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.527333 (E_RNA) where: Base-Base interactions energy: -115.324 where: short stacking energy: -42.859 Base-Backbone interact. energy: -0.311 local terms energy: -60.893025 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -191.456508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.456508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.456508 (E_RNA) where: Base-Base interactions energy: -123.515 where: short stacking energy: -62.629 Base-Backbone interact. energy: -0.087 local terms energy: -67.853610 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -11.425 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: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -93.890481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.890481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.890481 (E_RNA) where: Base-Base interactions energy: -34.530 where: short stacking energy: -34.530 Base-Backbone interact. energy: -0.089 local terms energy: -59.271124 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -100.548212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.548212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.548212 (E_RNA) where: Base-Base interactions energy: -40.445 where: short stacking energy: -26.685 Base-Backbone interact. energy: -0.237 local terms energy: -59.866459 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -8.934 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -86.676589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.676589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.676589 (E_RNA) where: Base-Base interactions energy: -38.412 where: short stacking energy: -25.794 Base-Backbone interact. energy: -0.309 local terms energy: -47.955351 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -263.764850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.764850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.764850 (E_RNA) where: Base-Base interactions energy: -169.857 where: short stacking energy: -74.626 Base-Backbone interact. energy: -1.185 local terms energy: -92.723343 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -16.546 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -258.750735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.750735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.750735 (E_RNA) where: Base-Base interactions energy: -166.019 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.006 local terms energy: -92.726245 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -251.869076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.869076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.869076 (E_RNA) where: Base-Base interactions energy: -172.827 where: short stacking energy: -80.319 Base-Backbone interact. energy: -0.015 local terms energy: -79.026602 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -248.208279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.208279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.208279 (E_RNA) where: Base-Base interactions energy: -161.503 where: short stacking energy: -73.890 Base-Backbone interact. energy: -0.393 local terms energy: -86.312639 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -208.777576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.777576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.777576 (E_RNA) where: Base-Base interactions energy: -134.616 where: short stacking energy: -66.868 Base-Backbone interact. energy: 0.374 local terms energy: -74.535898 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -207.053897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.053897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.053897 (E_RNA) where: Base-Base interactions energy: -125.119 where: short stacking energy: -56.814 Base-Backbone interact. energy: -0.596 local terms energy: -81.339591 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -215.812832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.812832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.812832 (E_RNA) where: Base-Base interactions energy: -131.899 where: short stacking energy: -58.349 Base-Backbone interact. energy: 1.795 local terms energy: -85.708902 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -95.770943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.770943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.770943 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.002 local terms energy: -50.668336 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -2.019 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -82.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.457625 (E_RNA) where: Base-Base interactions energy: -28.483 where: short stacking energy: -11.602 Base-Backbone interact. energy: -0.746 local terms energy: -53.228680 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: 6.823 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -80.503974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.503974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.503974 (E_RNA) where: Base-Base interactions energy: -23.058 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.044 local terms energy: -57.401473 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -262.044182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.044182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.044182 (E_RNA) where: Base-Base interactions energy: -171.422 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.254 local terms energy: -90.367836 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -261.546789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.546789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.546789 (E_RNA) where: Base-Base interactions energy: -175.324 where: short stacking energy: -79.012 Base-Backbone interact. energy: -0.138 local terms energy: -86.084814 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -261.596276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.596276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.596276 (E_RNA) where: Base-Base interactions energy: -169.640 where: short stacking energy: -84.234 Base-Backbone interact. energy: 1.082 local terms energy: -93.038677 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -244.117210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.117210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.117210 (E_RNA) where: Base-Base interactions energy: -158.450 where: short stacking energy: -69.177 Base-Backbone interact. energy: -0.189 local terms energy: -85.478148 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -210.826048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.826048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.826048 (E_RNA) where: Base-Base interactions energy: -134.068 where: short stacking energy: -65.343 Base-Backbone interact. energy: 0.168 local terms energy: -76.926034 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -197.289818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.289818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.289818 (E_RNA) where: Base-Base interactions energy: -123.342 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.613 local terms energy: -73.334501 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -15.114 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -216.552153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.552153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.552153 (E_RNA) where: Base-Base interactions energy: -138.786 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.619 local terms energy: -77.146955 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -94.142124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.142124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.142124 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -25.766 Base-Backbone interact. energy: -0.053 local terms energy: -56.893632 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -87.175791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.175791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.175791 (E_RNA) where: Base-Base interactions energy: -34.062 where: short stacking energy: -32.074 Base-Backbone interact. energy: -0.296 local terms energy: -52.817992 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -10.136 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -79.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.745849 (E_RNA) where: Base-Base interactions energy: -19.417 where: short stacking energy: -20.417 Base-Backbone interact. energy: -0.138 local terms energy: -60.191328 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.338 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -261.355314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.355314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.355314 (E_RNA) where: Base-Base interactions energy: -174.714 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.081 local terms energy: -86.560591 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -261.518382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.518382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.518382 (E_RNA) where: Base-Base interactions energy: -171.765 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.145 local terms energy: -89.608314 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -252.336077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.336077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.336077 (E_RNA) where: Base-Base interactions energy: -167.818 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.047 local terms energy: -84.470877 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -253.118086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.118086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.118086 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.638 local terms energy: -86.939981 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -211.134773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.134773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.134773 (E_RNA) where: Base-Base interactions energy: -134.078 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.406 local terms energy: -76.651035 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -210.262093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.262093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.262093 (E_RNA) where: Base-Base interactions energy: -126.531 where: short stacking energy: -58.280 Base-Backbone interact. energy: -0.004 local terms energy: -83.727584 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -187.317281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.317281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.317281 (E_RNA) where: Base-Base interactions energy: -114.389 where: short stacking energy: -50.171 Base-Backbone interact. energy: -0.097 local terms energy: -72.831291 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -102.345254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.345254 (E_RNA) where: Base-Base interactions energy: -37.619 where: short stacking energy: -36.872 Base-Backbone interact. energy: -1.097 local terms energy: -63.629590 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -92.236249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.236249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.236249 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.192 local terms energy: -59.297435 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -77.433772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.433772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.433772 (E_RNA) where: Base-Base interactions energy: -22.880 where: short stacking energy: -22.880 Base-Backbone interact. energy: 0.635 local terms energy: -55.189263 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -258.000872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.000872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.000872 (E_RNA) where: Base-Base interactions energy: -164.369 where: short stacking energy: -82.760 Base-Backbone interact. energy: -1.756 local terms energy: -91.875983 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -22.821 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -261.254367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.254367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.254367 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.082 local terms energy: -93.698887 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -27.117 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -251.424564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.424564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.424564 (E_RNA) where: Base-Base interactions energy: -171.995 where: short stacking energy: -83.701 Base-Backbone interact. energy: -0.052 local terms energy: -79.377448 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -247.453067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.453067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.453067 (E_RNA) where: Base-Base interactions energy: -171.191 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.363 local terms energy: -75.898694 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -224.313866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.313866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.313866 (E_RNA) where: Base-Base interactions energy: -152.056 where: short stacking energy: -67.648 Base-Backbone interact. energy: 0.081 local terms energy: -72.338917 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -218.934926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.934926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.934926 (E_RNA) where: Base-Base interactions energy: -132.235 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.043 local terms energy: -86.656682 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -207.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.988443 (E_RNA) where: Base-Base interactions energy: -132.412 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.112 local terms energy: -75.464137 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -92.426598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.426598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.426598 (E_RNA) where: Base-Base interactions energy: -27.637 where: short stacking energy: -26.627 Base-Backbone interact. energy: -0.248 local terms energy: -64.541676 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -83.111723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.111723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.111723 (E_RNA) where: Base-Base interactions energy: -37.129 where: short stacking energy: -30.604 Base-Backbone interact. energy: -0.792 local terms energy: -45.190707 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -85.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.465831 (E_RNA) where: Base-Base interactions energy: -23.364 where: short stacking energy: -23.364 Base-Backbone interact. energy: -0.069 local terms energy: -62.033114 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -263.025654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.025654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.025654 (E_RNA) where: Base-Base interactions energy: -167.011 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.790 local terms energy: -95.224830 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -255.471413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.471413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.471413 (E_RNA) where: Base-Base interactions energy: -166.229 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.213 local terms energy: -89.029087 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -21.115 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -223.920203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.920203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.920203 (E_RNA) where: Base-Base interactions energy: -137.726 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.885 local terms energy: -85.309159 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -20.148 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -252.504938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.504938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.504938 (E_RNA) where: Base-Base interactions energy: -167.420 where: short stacking energy: -69.823 Base-Backbone interact. energy: 0.804 local terms energy: -85.889585 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -205.460219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.460219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.460219 (E_RNA) where: Base-Base interactions energy: -123.544 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.020 local terms energy: -81.896521 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -190.739693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.739693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.739693 (E_RNA) where: Base-Base interactions energy: -120.067 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.303 local terms energy: -70.369900 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -214.071421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.071421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.071421 (E_RNA) where: Base-Base interactions energy: -135.023 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.163 local terms energy: -78.885479 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -97.154899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154899 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -28.918 Base-Backbone interact. energy: -0.211 local terms energy: -56.622700 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -97.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.051095 (E_RNA) where: Base-Base interactions energy: -35.961 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.035 local terms energy: -61.055529 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -4.730 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: 421 Temperature: 1.350000 Total energy: -81.613618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.613618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.613618 (E_RNA) where: Base-Base interactions energy: -23.940 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.507 local terms energy: -57.166942 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: 2.749 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -264.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.964419 (E_RNA) where: Base-Base interactions energy: -173.206 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.557 local terms energy: -91.200857 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -251.688981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.688981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.688981 (E_RNA) where: Base-Base interactions energy: -166.209 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.192 local terms energy: -85.288039 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -22.443 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -257.824708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.824708 (E_RNA) where: Base-Base interactions energy: -171.890 where: short stacking energy: -78.515 Base-Backbone interact. energy: -0.969 local terms energy: -84.966040 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -246.530431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.530431 (E_RNA) where: Base-Base interactions energy: -157.698 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.218 local terms energy: -88.614894 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -198.999684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.999684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.999684 (E_RNA) where: Base-Base interactions energy: -120.401 where: short stacking energy: -57.306 Base-Backbone interact. energy: 0.657 local terms energy: -79.255709 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -205.093210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.093210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.093210 (E_RNA) where: Base-Base interactions energy: -128.383 where: short stacking energy: -63.606 Base-Backbone interact. energy: 3.326 local terms energy: -80.037030 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -196.341738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.341738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.341738 (E_RNA) where: Base-Base interactions energy: -123.978 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.134 local terms energy: -72.229398 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -9.431 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -97.638659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.638659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.638659 (E_RNA) where: Base-Base interactions energy: -37.392 where: short stacking energy: -34.726 Base-Backbone interact. energy: -0.177 local terms energy: -60.069837 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -92.681310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.681310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.681310 (E_RNA) where: Base-Base interactions energy: -26.809 where: short stacking energy: -20.129 Base-Backbone interact. energy: -1.236 local terms energy: -64.635638 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -78.852725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.852725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.852725 (E_RNA) where: Base-Base interactions energy: -26.197 where: short stacking energy: -24.481 Base-Backbone interact. energy: -0.527 local terms energy: -52.128736 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -264.349540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.349540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.349540 (E_RNA) where: Base-Base interactions energy: -173.980 where: short stacking energy: -65.019 Base-Backbone interact. energy: -0.160 local terms energy: -90.209043 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -19.483 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -264.592736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592736 (E_RNA) where: Base-Base interactions energy: -171.946 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.124 local terms energy: -92.523366 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -252.834802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.834802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.834802 (E_RNA) where: Base-Base interactions energy: -160.487 where: short stacking energy: -70.943 Base-Backbone interact. energy: -0.290 local terms energy: -92.057548 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -223.041838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.041838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.041838 (E_RNA) where: Base-Base interactions energy: -137.867 where: short stacking energy: -71.076 Base-Backbone interact. energy: -0.005 local terms energy: -85.170021 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -244.917188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.917188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.917188 (E_RNA) where: Base-Base interactions energy: -153.217 where: short stacking energy: -71.641 Base-Backbone interact. energy: -0.309 local terms energy: -91.391488 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -196.176928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.176928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.176928 (E_RNA) where: Base-Base interactions energy: -129.908 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.240 local terms energy: -66.029177 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -205.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.332335 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -60.307 Base-Backbone interact. energy: 0.041 local terms energy: -72.657522 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -94.635477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.635477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.635477 (E_RNA) where: Base-Base interactions energy: -35.818 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.208 local terms energy: -58.608866 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -7.885 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -93.070054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.070054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.070054 (E_RNA) where: Base-Base interactions energy: -36.918 where: short stacking energy: -21.498 Base-Backbone interact. energy: 0.440 local terms energy: -56.592379 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -93.012175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.012175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.012175 (E_RNA) where: Base-Base interactions energy: -37.415 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.325 local terms energy: -55.271767 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -3.383 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -261.409427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.409427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.409427 (E_RNA) where: Base-Base interactions energy: -176.609 where: short stacking energy: -70.277 Base-Backbone interact. energy: 0.589 local terms energy: -85.389444 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -16.832 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -265.805417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.805417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.805417 (E_RNA) where: Base-Base interactions energy: -177.882 where: short stacking energy: -85.052 Base-Backbone interact. energy: 1.208 local terms energy: -89.131080 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -254.497682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.497682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.497682 (E_RNA) where: Base-Base interactions energy: -158.274 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.851 local terms energy: -95.372953 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -24.169 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -243.442395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.442395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.442395 (E_RNA) where: Base-Base interactions energy: -160.807 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.213 local terms energy: -82.422563 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -209.115476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.115476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.115476 (E_RNA) where: Base-Base interactions energy: -134.289 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.217 local terms energy: -74.609815 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -12.393 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: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -200.972715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.972715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.972715 (E_RNA) where: Base-Base interactions energy: -131.983 where: short stacking energy: -62.961 Base-Backbone interact. energy: -0.060 local terms energy: -68.930124 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -181.128123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.128123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.128123 (E_RNA) where: Base-Base interactions energy: -112.152 where: short stacking energy: -53.675 Base-Backbone interact. energy: -0.062 local terms energy: -68.913882 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -12.297 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -96.176285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.176285 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.396 local terms energy: -58.033985 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -9.797 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -89.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.908445 (E_RNA) where: Base-Base interactions energy: -36.372 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.007 local terms energy: -53.529896 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -5.403 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -88.450106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.450106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.450106 (E_RNA) where: Base-Base interactions energy: -31.596 where: short stacking energy: -24.489 Base-Backbone interact. energy: -0.159 local terms energy: -56.694616 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -265.212161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.212161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.212161 (E_RNA) where: Base-Base interactions energy: -180.450 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.644 local terms energy: -84.118238 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -269.159081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.159081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.159081 (E_RNA) where: Base-Base interactions energy: -176.701 where: short stacking energy: -78.184 Base-Backbone interact. energy: -0.497 local terms energy: -91.961200 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -261.315368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.315368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.315368 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.234 local terms energy: -91.901900 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -221.845893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.845893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.845893 (E_RNA) where: Base-Base interactions energy: -148.206 where: short stacking energy: -71.594 Base-Backbone interact. energy: -0.242 local terms energy: -73.398510 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -224.670033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.670033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.670033 (E_RNA) where: Base-Base interactions energy: -147.376 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.515 local terms energy: -76.778848 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -192.919236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.919236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.919236 (E_RNA) where: Base-Base interactions energy: -124.900 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.018 local terms energy: -68.001651 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -202.020023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.020023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.020023 (E_RNA) where: Base-Base interactions energy: -124.518 where: short stacking energy: -56.240 Base-Backbone interact. energy: -0.375 local terms energy: -77.126838 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -117.658392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.658392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.658392 (E_RNA) where: Base-Base interactions energy: -52.205 where: short stacking energy: -36.718 Base-Backbone interact. energy: -0.303 local terms energy: -65.150876 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -90.664667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.664667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.664667 (E_RNA) where: Base-Base interactions energy: -24.668 where: short stacking energy: -24.668 Base-Backbone interact. energy: -0.615 local terms energy: -65.381811 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -86.159971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.159971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.159971 (E_RNA) where: Base-Base interactions energy: -24.386 where: short stacking energy: -23.954 Base-Backbone interact. energy: -0.320 local terms energy: -61.454168 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -260.670176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.670176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.670176 (E_RNA) where: Base-Base interactions energy: -166.987 where: short stacking energy: -73.308 Base-Backbone interact. energy: -0.557 local terms energy: -93.126180 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -22.560 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -254.677309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.677309 (E_RNA) where: Base-Base interactions energy: -171.897 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.101 local terms energy: -82.679334 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -224.701820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.701820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.701820 (E_RNA) where: Base-Base interactions energy: -144.576 where: short stacking energy: -57.689 Base-Backbone interact. energy: -0.142 local terms energy: -79.983721 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -225.721804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.721804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.721804 (E_RNA) where: Base-Base interactions energy: -154.820 where: short stacking energy: -64.221 Base-Backbone interact. energy: -0.556 local terms energy: -70.346165 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -13.196 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -181.733616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.733616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.733616 (E_RNA) where: Base-Base interactions energy: -115.372 where: short stacking energy: -50.299 Base-Backbone interact. energy: 0.323 local terms energy: -66.684662 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -211.730330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.730330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.730330 (E_RNA) where: Base-Base interactions energy: -133.799 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.043 local terms energy: -77.888123 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -211.075028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075028 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.584 local terms energy: -71.658361 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -104.510678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.510678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.510678 (E_RNA) where: Base-Base interactions energy: -47.823 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.212 local terms energy: -56.475616 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -83.390926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.390926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.390926 (E_RNA) where: Base-Base interactions energy: -27.736 where: short stacking energy: -26.183 Base-Backbone interact. energy: 1.053 local terms energy: -56.708463 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: 2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -78.744000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.744000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.744000 (E_RNA) where: Base-Base interactions energy: -29.844 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.281 local terms energy: -48.619400 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -259.412166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.412166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.412166 (E_RNA) where: Base-Base interactions energy: -170.205 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.075 local terms energy: -89.132066 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -253.568185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.568185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.568185 (E_RNA) where: Base-Base interactions energy: -165.028 where: short stacking energy: -78.100 Base-Backbone interact. energy: -2.215 local terms energy: -86.325893 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -251.586894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.586894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.586894 (E_RNA) where: Base-Base interactions energy: -166.756 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.283 local terms energy: -84.548449 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -243.647310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.647310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.647310 (E_RNA) where: Base-Base interactions energy: -161.081 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.265 local terms energy: -82.300845 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -20.277 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -201.207396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.207396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.207396 (E_RNA) where: Base-Base interactions energy: -128.302 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.553 local terms energy: -72.351820 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -213.749966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.749966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.749966 (E_RNA) where: Base-Base interactions energy: -138.168 where: short stacking energy: -70.505 Base-Backbone interact. energy: -0.983 local terms energy: -74.598546 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -20.613 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: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -210.256309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.256309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.256309 (E_RNA) where: Base-Base interactions energy: -134.448 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.741 local terms energy: -75.067323 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -15.407 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -86.542484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.542484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.542484 (E_RNA) where: Base-Base interactions energy: -23.435 where: short stacking energy: -23.435 Base-Backbone interact. energy: -0.098 local terms energy: -63.009106 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -90.067851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.067851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.067851 (E_RNA) where: Base-Base interactions energy: -35.561 where: short stacking energy: -30.965 Base-Backbone interact. energy: 1.821 local terms energy: -56.328418 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -91.995054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.995054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.995054 (E_RNA) where: Base-Base interactions energy: -31.980 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.718 local terms energy: -59.296248 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -2.714 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -264.712322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.712322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.712322 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -82.537 Base-Backbone interact. energy: 0.963 local terms energy: -83.383946 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -24.711 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -249.303642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.303642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.303642 (E_RNA) where: Base-Base interactions energy: -159.992 where: short stacking energy: -77.873 Base-Backbone interact. energy: -0.344 local terms energy: -88.968025 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -252.234683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.234683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.234683 (E_RNA) where: Base-Base interactions energy: -159.780 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.001 local terms energy: -92.453648 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -25.539 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -249.791874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.791874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.791874 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.314 local terms energy: -85.851359 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -210.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.954638 (E_RNA) where: Base-Base interactions energy: -134.142 where: short stacking energy: -63.179 Base-Backbone interact. energy: 0.386 local terms energy: -77.198381 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -238.066672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.066672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.066672 (E_RNA) where: Base-Base interactions energy: -154.286 where: short stacking energy: -61.795 Base-Backbone interact. energy: -0.373 local terms energy: -83.407799 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -21.406 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -207.582752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.582752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.582752 (E_RNA) where: Base-Base interactions energy: -126.688 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.263 local terms energy: -80.632070 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -89.921421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.921421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.921421 (E_RNA) where: Base-Base interactions energy: -46.976 where: short stacking energy: -38.040 Base-Backbone interact. energy: 0.538 local terms energy: -43.483429 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -4.180 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -118.621554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.621554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.621554 (E_RNA) where: Base-Base interactions energy: -57.865 where: short stacking energy: -35.557 Base-Backbone interact. energy: -0.517 local terms energy: -60.238724 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -84.406229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.406229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.406229 (E_RNA) where: Base-Base interactions energy: -27.549 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.238 local terms energy: -56.619271 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: 4.157 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -264.494695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.494695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.494695 (E_RNA) where: Base-Base interactions energy: -173.194 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.771 local terms energy: -90.528931 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -265.279240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.279240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.279240 (E_RNA) where: Base-Base interactions energy: -175.511 where: short stacking energy: -81.420 Base-Backbone interact. energy: 0.113 local terms energy: -89.880957 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -259.574786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.574786 (E_RNA) where: Base-Base interactions energy: -173.578 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.001 local terms energy: -85.995868 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -228.547447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.547447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.547447 (E_RNA) where: Base-Base interactions energy: -146.071 where: short stacking energy: -69.501 Base-Backbone interact. energy: -0.013 local terms energy: -82.463353 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -246.240781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.240781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.240781 (E_RNA) where: Base-Base interactions energy: -160.867 where: short stacking energy: -68.627 Base-Backbone interact. energy: -0.351 local terms energy: -85.023209 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -230.896324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.896324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.896324 (E_RNA) where: Base-Base interactions energy: -150.429 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.460 local terms energy: -80.007594 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -208.511442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.511442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511442 (E_RNA) where: Base-Base interactions energy: -133.565 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.621 local terms energy: -74.325375 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -116.801067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.801067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.801067 (E_RNA) where: Base-Base interactions energy: -49.056 where: short stacking energy: -31.700 Base-Backbone interact. energy: -0.088 local terms energy: -67.657247 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -6.684 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -83.120460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.120460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.120460 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -36.114 Base-Backbone interact. energy: 3.276 local terms energy: -50.008490 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -3.045 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: 429 Temperature: 1.350000 Total energy: -84.903053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.903053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.903053 (E_RNA) where: Base-Base interactions energy: -33.701 where: short stacking energy: -23.132 Base-Backbone interact. energy: 0.671 local terms energy: -51.872522 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -2.796 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -263.651149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.651149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.651149 (E_RNA) where: Base-Base interactions energy: -180.809 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.130 local terms energy: -82.712203 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -22.229 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: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -260.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453602 (E_RNA) where: Base-Base interactions energy: -168.803 where: short stacking energy: -77.186 Base-Backbone interact. energy: -0.093 local terms energy: -91.556984 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -242.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.905406 (E_RNA) where: Base-Base interactions energy: -152.656 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.950 local terms energy: -89.299769 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -21.188 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -242.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.791725 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -76.740 Base-Backbone interact. energy: -0.004 local terms energy: -83.518640 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -22.916 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -230.754285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.754285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.754285 (E_RNA) where: Base-Base interactions energy: -149.979 where: short stacking energy: -73.552 Base-Backbone interact. energy: -0.469 local terms energy: -80.306542 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -11.317 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -229.792075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.792075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.792075 (E_RNA) where: Base-Base interactions energy: -140.722 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.133 local terms energy: -88.936239 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -203.463070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.463070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.463070 (E_RNA) where: Base-Base interactions energy: -127.364 where: short stacking energy: -54.438 Base-Backbone interact. energy: 0.256 local terms energy: -76.354486 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -87.902688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.902688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.902688 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -32.937 Base-Backbone interact. energy: -1.141 local terms energy: -51.582533 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -1.167 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -87.082136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.082136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.082136 (E_RNA) where: Base-Base interactions energy: -25.802 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.128 local terms energy: -61.151306 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -87.908591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.908591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.908591 (E_RNA) where: Base-Base interactions energy: -23.725 where: short stacking energy: -23.725 Base-Backbone interact. energy: 0.166 local terms energy: -64.349392 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -269.828153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.828153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.828153 (E_RNA) where: Base-Base interactions energy: -179.970 where: short stacking energy: -80.144 Base-Backbone interact. energy: 0.077 local terms energy: -89.935123 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -261.221199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.221199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.221199 (E_RNA) where: Base-Base interactions energy: -166.980 where: short stacking energy: -72.935 Base-Backbone interact. energy: 0.361 local terms energy: -94.602158 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -24.187 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -248.212617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.212617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.212617 (E_RNA) where: Base-Base interactions energy: -162.811 where: short stacking energy: -76.220 Base-Backbone interact. energy: 0.180 local terms energy: -85.582160 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -249.152690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.152690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.152690 (E_RNA) where: Base-Base interactions energy: -165.850 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.001 local terms energy: -83.301130 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -219.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.301491 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -62.414 Base-Backbone interact. energy: -0.004 local terms energy: -76.170791 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -216.618883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.618883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.618883 (E_RNA) where: Base-Base interactions energy: -139.740 where: short stacking energy: -68.480 Base-Backbone interact. energy: 0.282 local terms energy: -77.160424 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -21.023 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -200.593405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.593405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.593405 (E_RNA) where: Base-Base interactions energy: -129.020 where: short stacking energy: -63.660 Base-Backbone interact. energy: 2.561 local terms energy: -74.134091 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -92.483822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.483822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.483822 (E_RNA) where: Base-Base interactions energy: -38.925 where: short stacking energy: -31.176 Base-Backbone interact. energy: -0.030 local terms energy: -53.529358 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -84.722369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.722369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.722369 (E_RNA) where: Base-Base interactions energy: -30.794 where: short stacking energy: -24.472 Base-Backbone interact. energy: -0.346 local terms energy: -53.582138 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: 4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -85.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.920215 (E_RNA) where: Base-Base interactions energy: -31.469 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.325 local terms energy: -54.126316 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -263.437510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.437510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.437510 (E_RNA) where: Base-Base interactions energy: -175.929 where: short stacking energy: -85.262 Base-Backbone interact. energy: 0.502 local terms energy: -88.009970 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -259.095102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.095102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.095102 (E_RNA) where: Base-Base interactions energy: -170.848 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.187 local terms energy: -88.060269 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -21.337 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -261.061532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.061532 (E_RNA) where: Base-Base interactions energy: -172.127 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.101 local terms energy: -88.833763 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -251.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.523646 (E_RNA) where: Base-Base interactions energy: -166.690 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.358 local terms energy: -84.476367 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -25.384 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -209.176663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.176663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.176663 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.015 local terms energy: -87.857370 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -18.202 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -235.064585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.064585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.064585 (E_RNA) where: Base-Base interactions energy: -140.673 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.291 local terms energy: -94.100794 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -179.444316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.444316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.444316 (E_RNA) where: Base-Base interactions energy: -111.981 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.161 local terms energy: -67.302687 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -87.779649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.779649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.779649 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.113 local terms energy: -52.310789 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -92.422986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.422986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.422986 (E_RNA) where: Base-Base interactions energy: -24.792 where: short stacking energy: -24.792 Base-Backbone interact. energy: -0.139 local terms energy: -67.492445 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -94.809054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.809054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.809054 (E_RNA) where: Base-Base interactions energy: -38.371 where: short stacking energy: -20.709 Base-Backbone interact. energy: -0.671 local terms energy: -55.767022 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -9.560 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -268.936323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.936323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.936323 (E_RNA) where: Base-Base interactions energy: -173.758 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.004 local terms energy: -95.174398 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -251.080261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.080261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.080261 (E_RNA) where: Base-Base interactions energy: -163.023 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.090 local terms energy: -87.967367 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -256.616442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.616442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.616442 (E_RNA) where: Base-Base interactions energy: -163.816 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.607 local terms energy: -92.193125 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -25.948 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: 433 Temperature: 1.050000 Total energy: -235.327009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.327009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.327009 (E_RNA) where: Base-Base interactions energy: -146.321 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.163 local terms energy: -88.842877 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -219.727266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.727266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.727266 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.496 local terms energy: -79.389077 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -17.254 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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -192.290916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.290916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.290916 (E_RNA) where: Base-Base interactions energy: -128.457 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.534 local terms energy: -63.300096 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: 0.011 tors. eta vs tors. theta energy: -15.269 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -194.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.825079 (E_RNA) where: Base-Base interactions energy: -123.981 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.196 local terms energy: -70.647916 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -96.178413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.178413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.178413 (E_RNA) where: Base-Base interactions energy: -29.093 where: short stacking energy: -28.656 Base-Backbone interact. energy: -0.029 local terms energy: -67.056287 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -91.538563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.538563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.538563 (E_RNA) where: Base-Base interactions energy: -39.397 where: short stacking energy: -22.413 Base-Backbone interact. energy: -0.365 local terms energy: -51.776353 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -90.471243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.471243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.471243 (E_RNA) where: Base-Base interactions energy: -29.490 where: short stacking energy: -29.490 Base-Backbone interact. energy: 0.490 local terms energy: -61.471471 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -259.064673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.064673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.064673 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -78.566 Base-Backbone interact. energy: -0.106 local terms energy: -83.615361 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -264.444864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.444864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.444864 (E_RNA) where: Base-Base interactions energy: -168.303 where: short stacking energy: -80.876 Base-Backbone interact. energy: -0.000 local terms energy: -96.141832 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -239.483641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.483641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.483641 (E_RNA) where: Base-Base interactions energy: -155.294 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.260 local terms energy: -83.929502 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -214.852922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.852922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.852922 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -68.216 Base-Backbone interact. energy: -0.085 local terms energy: -79.950772 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -16.501 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -204.006882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.006882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.006882 (E_RNA) where: Base-Base interactions energy: -137.339 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.142 local terms energy: -66.526072 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -192.640379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.640379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.640379 (E_RNA) where: Base-Base interactions energy: -116.151 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.160 local terms energy: -76.330272 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -17.513 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -203.711978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.711978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.711978 (E_RNA) where: Base-Base interactions energy: -125.933 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.014 local terms energy: -77.765278 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -89.311491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311491 (E_RNA) where: Base-Base interactions energy: -32.023 where: short stacking energy: -23.164 Base-Backbone interact. energy: 0.373 local terms energy: -57.660995 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -85.062492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.062492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.062492 (E_RNA) where: Base-Base interactions energy: -35.681 where: short stacking energy: -20.523 Base-Backbone interact. energy: -0.044 local terms energy: -49.337327 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -82.178997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.178997 (E_RNA) where: Base-Base interactions energy: -31.438 where: short stacking energy: -28.243 Base-Backbone interact. energy: -0.161 local terms energy: -50.579887 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -251.063473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.063473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.063473 (E_RNA) where: Base-Base interactions energy: -164.099 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.040 local terms energy: -86.924669 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -256.491805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.491805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.491805 (E_RNA) where: Base-Base interactions energy: -169.957 where: short stacking energy: -88.594 Base-Backbone interact. energy: -0.044 local terms energy: -86.491045 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -231.925525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.925525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.925525 (E_RNA) where: Base-Base interactions energy: -145.341 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.183 local terms energy: -86.401112 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -18.621 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -211.695658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.695658 (E_RNA) where: Base-Base interactions energy: -126.789 where: short stacking energy: -66.309 Base-Backbone interact. energy: -0.019 local terms energy: -84.887462 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -15.721 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -204.652298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.652298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.652298 (E_RNA) where: Base-Base interactions energy: -127.437 where: short stacking energy: -51.901 Base-Backbone interact. energy: 1.393 local terms energy: -78.607832 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -205.908782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.908782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.908782 (E_RNA) where: Base-Base interactions energy: -129.860 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.598 local terms energy: -75.450344 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -199.829149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.829149 (E_RNA) where: Base-Base interactions energy: -122.981 where: short stacking energy: -59.361 Base-Backbone interact. energy: -1.046 local terms energy: -75.801909 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -109.426621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.426621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.426621 (E_RNA) where: Base-Base interactions energy: -42.204 where: short stacking energy: -40.464 Base-Backbone interact. energy: -0.038 local terms energy: -67.184728 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -94.216339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.216339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.216339 (E_RNA) where: Base-Base interactions energy: -37.646 where: short stacking energy: -36.364 Base-Backbone interact. energy: -0.107 local terms energy: -56.463792 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -4.197 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -73.425689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.425689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.425689 (E_RNA) where: Base-Base interactions energy: -17.805 where: short stacking energy: -15.432 Base-Backbone interact. energy: 1.952 local terms energy: -57.573171 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: 2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -260.402500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.402500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.402500 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.081 local terms energy: -88.341709 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -244.569412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.569412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.569412 (E_RNA) where: Base-Base interactions energy: -154.343 where: short stacking energy: -71.897 Base-Backbone interact. energy: -1.209 local terms energy: -89.017383 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -23.207 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -235.728294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.728294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.728294 (E_RNA) where: Base-Base interactions energy: -155.562 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.477 local terms energy: -79.689332 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -11.401 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -206.909749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.909749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.909749 (E_RNA) where: Base-Base interactions energy: -131.711 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.345 local terms energy: -74.853608 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -10.670 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -227.146746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.146746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.146746 (E_RNA) where: Base-Base interactions energy: -140.826 where: short stacking energy: -57.280 Base-Backbone interact. energy: -0.623 local terms energy: -85.697153 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -230.094568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.094568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.094568 (E_RNA) where: Base-Base interactions energy: -148.493 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.466 local terms energy: -81.134959 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -15.146 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -100.591009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.591009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.591009 (E_RNA) where: Base-Base interactions energy: -47.712 where: short stacking energy: -42.081 Base-Backbone interact. energy: -0.180 local terms energy: -52.698761 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -214.106598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.106598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.106598 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -70.860 Base-Backbone interact. energy: -0.078 local terms energy: -82.089466 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -90.261387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.261387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261387 (E_RNA) where: Base-Base interactions energy: -31.001 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.051 local terms energy: -59.209434 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -7.062 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -89.881078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.881078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.881078 (E_RNA) where: Base-Base interactions energy: -39.023 where: short stacking energy: -25.492 Base-Backbone interact. energy: -0.205 local terms energy: -50.652966 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -255.706153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.706153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.706153 (E_RNA) where: Base-Base interactions energy: -167.625 where: short stacking energy: -72.399 Base-Backbone interact. energy: -0.171 local terms energy: -87.910753 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -21.666 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -251.334463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.334463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.334463 (E_RNA) where: Base-Base interactions energy: -167.986 where: short stacking energy: -76.439 Base-Backbone interact. energy: -0.067 local terms energy: -83.281496 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -22.739 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -244.931795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.931795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.931795 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.077 local terms energy: -84.636152 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -21.492 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -214.060175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.060175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.060175 (E_RNA) where: Base-Base interactions energy: -133.730 where: short stacking energy: -54.384 Base-Backbone interact. energy: -0.351 local terms energy: -79.979635 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -209.385879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385879 (E_RNA) where: Base-Base interactions energy: -134.892 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.728 local terms energy: -73.766276 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -15.601 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -205.431165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.431165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.431165 (E_RNA) where: Base-Base interactions energy: -134.813 where: short stacking energy: -63.986 Base-Backbone interact. energy: -0.117 local terms energy: -70.501638 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -96.152292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.152292 (E_RNA) where: Base-Base interactions energy: -36.516 where: short stacking energy: -32.887 Base-Backbone interact. energy: -0.150 local terms energy: -59.486749 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -185.521994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.521994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.521994 (E_RNA) where: Base-Base interactions energy: -121.504 where: short stacking energy: -55.624 Base-Backbone interact. energy: -0.729 local terms energy: -63.288497 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -10.067 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: 437 Temperature: 1.300000 Total energy: -86.981124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.981124 (E_RNA) where: Base-Base interactions energy: -33.034 where: short stacking energy: -28.499 Base-Backbone interact. energy: 0.213 local terms energy: -54.160472 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -90.023514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.023514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.023514 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -24.214 Base-Backbone interact. energy: -0.078 local terms energy: -55.651279 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -257.539209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.539209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.539209 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.050 local terms energy: -85.065594 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -251.978462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.978462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.978462 (E_RNA) where: Base-Base interactions energy: -166.566 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.368 local terms energy: -85.044391 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -238.219822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.219822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.219822 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -80.973 Base-Backbone interact. energy: 0.157 local terms energy: -82.116595 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -20.861 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -225.322124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.322124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.322124 (E_RNA) where: Base-Base interactions energy: -145.584 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.200 local terms energy: -79.538337 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -220.632006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.632006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.632006 (E_RNA) where: Base-Base interactions energy: -139.589 where: short stacking energy: -65.121 Base-Backbone interact. energy: -0.270 local terms energy: -80.773171 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -237.283032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.283032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.283032 (E_RNA) where: Base-Base interactions energy: -158.988 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.683 local terms energy: -77.611080 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -207.927193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.927193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.927193 (E_RNA) where: Base-Base interactions energy: -128.871 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.021 local terms energy: -79.035783 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -96.171174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.171174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.171174 (E_RNA) where: Base-Base interactions energy: -35.085 where: short stacking energy: -33.630 Base-Backbone interact. energy: -0.322 local terms energy: -60.764634 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -133.087131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.087131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.087131 (E_RNA) where: Base-Base interactions energy: -71.616 where: short stacking energy: -43.275 Base-Backbone interact. energy: -0.240 local terms energy: -61.231406 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -73.096303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.096303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.096303 (E_RNA) where: Base-Base interactions energy: -23.100 where: short stacking energy: -19.368 Base-Backbone interact. energy: -0.103 local terms energy: -49.892836 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: 4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -259.730670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.730670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.730670 (E_RNA) where: Base-Base interactions energy: -170.744 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.144 local terms energy: -88.843073 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.115 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -254.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.381814 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -75.244 Base-Backbone interact. energy: 2.373 local terms energy: -83.711274 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -21.580 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -254.579230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.579230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.579230 (E_RNA) where: Base-Base interactions energy: -158.232 where: short stacking energy: -76.344 Base-Backbone interact. energy: 0.636 local terms energy: -96.982821 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -207.381477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.381477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.381477 (E_RNA) where: Base-Base interactions energy: -127.903 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.389 local terms energy: -79.089736 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -239.491469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.491469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.491469 (E_RNA) where: Base-Base interactions energy: -158.776 where: short stacking energy: -76.549 Base-Backbone interact. energy: -0.119 local terms energy: -80.596515 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -24.225 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -210.439632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439632 (E_RNA) where: Base-Base interactions energy: -137.599 where: short stacking energy: -59.959 Base-Backbone interact. energy: -0.223 local terms energy: -72.617348 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -209.412930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.412930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412930 (E_RNA) where: Base-Base interactions energy: -123.823 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.006 local terms energy: -85.584186 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -103.215684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.215684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.215684 (E_RNA) where: Base-Base interactions energy: -36.010 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.087 local terms energy: -67.119344 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -90.630234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630234 (E_RNA) where: Base-Base interactions energy: -38.516 where: short stacking energy: -21.984 Base-Backbone interact. energy: -0.092 local terms energy: -52.022425 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -0.607 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: 439 Temperature: 1.350000 Total energy: -82.615546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.615546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.615546 (E_RNA) where: Base-Base interactions energy: -25.796 where: short stacking energy: -25.168 Base-Backbone interact. energy: -1.047 local terms energy: -55.773402 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -262.878933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878933 (E_RNA) where: Base-Base interactions energy: -175.108 where: short stacking energy: -78.593 Base-Backbone interact. energy: -0.338 local terms energy: -87.433004 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -266.183321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.183321 (E_RNA) where: Base-Base interactions energy: -177.302 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.430 local terms energy: -88.450991 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -249.210669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.210669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.210669 (E_RNA) where: Base-Base interactions energy: -165.730 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.032 local terms energy: -83.448668 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -24.835 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -225.383718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.383718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.383718 (E_RNA) where: Base-Base interactions energy: -149.459 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.154 local terms energy: -75.770649 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -246.100959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.100959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.100959 (E_RNA) where: Base-Base interactions energy: -155.990 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.171 local terms energy: -89.940213 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -203.215115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.215115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215115 (E_RNA) where: Base-Base interactions energy: -124.558 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.033 local terms energy: -78.623651 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -14.817 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -208.966034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.966034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.966034 (E_RNA) where: Base-Base interactions energy: -136.569 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.217 local terms energy: -72.180239 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -110.523091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.523091 (E_RNA) where: Base-Base interactions energy: -53.599 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.212 local terms energy: -56.712170 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -91.809644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.809644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.809644 (E_RNA) where: Base-Base interactions energy: -37.614 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.184 local terms energy: -54.011654 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -87.967855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.967855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.967855 (E_RNA) where: Base-Base interactions energy: -31.330 where: short stacking energy: -30.800 Base-Backbone interact. energy: 0.376 local terms energy: -57.013438 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -3.941 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -272.726764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.726764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.726764 (E_RNA) where: Base-Base interactions energy: -175.403 where: short stacking energy: -79.208 Base-Backbone interact. energy: -1.180 local terms energy: -96.144152 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -256.465698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.465698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.465698 (E_RNA) where: Base-Base interactions energy: -167.484 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.416 local terms energy: -88.565619 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -237.197237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.197237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.197237 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -66.897 Base-Backbone interact. energy: -0.136 local terms energy: -87.233760 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -20.612 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -240.375217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.375217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.375217 (E_RNA) where: Base-Base interactions energy: -152.845 where: short stacking energy: -73.870 Base-Backbone interact. energy: 0.445 local terms energy: -87.974944 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -224.490363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.490363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.490363 (E_RNA) where: Base-Base interactions energy: -141.371 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.199 local terms energy: -82.919763 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -209.357369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.357369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.357369 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -66.022 Base-Backbone interact. energy: -0.021 local terms energy: -71.081546 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -6.800 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -19.966 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -179.896115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.896115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.896115 (E_RNA) where: Base-Base interactions energy: -113.909 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.078 local terms energy: -65.909601 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -92.040587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.040587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.040587 (E_RNA) where: Base-Base interactions energy: -36.768 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.160 local terms energy: -55.112818 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -89.473798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.473798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.473798 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -34.172 Base-Backbone interact. energy: 0.360 local terms energy: -53.884055 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -87.651697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.651697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.651697 (E_RNA) where: Base-Base interactions energy: -31.953 where: short stacking energy: -31.953 Base-Backbone interact. energy: 0.068 local terms energy: -55.767214 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -4.862 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -267.834440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.834440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.834440 (E_RNA) where: Base-Base interactions energy: -181.635 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.074 local terms energy: -86.125231 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -261.553779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.553779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.553779 (E_RNA) where: Base-Base interactions energy: -164.099 where: short stacking energy: -75.364 Base-Backbone interact. energy: -0.362 local terms energy: -97.093410 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -242.269179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.269179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.269179 (E_RNA) where: Base-Base interactions energy: -150.786 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.321 local terms energy: -91.162995 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -236.425853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.425853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.425853 (E_RNA) where: Base-Base interactions energy: -152.860 where: short stacking energy: -63.820 Base-Backbone interact. energy: -0.028 local terms energy: -83.537557 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -225.505116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.505116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.505116 (E_RNA) where: Base-Base interactions energy: -138.393 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.065 local terms energy: -87.047220 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -206.601384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.601384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.601384 (E_RNA) where: Base-Base interactions energy: -135.550 where: short stacking energy: -55.333 Base-Backbone interact. energy: -0.008 local terms energy: -71.043974 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -182.681698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.681698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.681698 (E_RNA) where: Base-Base interactions energy: -106.761 where: short stacking energy: -46.588 Base-Backbone interact. energy: -0.997 local terms energy: -74.923053 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -96.870048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.870048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.870048 (E_RNA) where: Base-Base interactions energy: -34.675 where: short stacking energy: -31.389 Base-Backbone interact. energy: -0.269 local terms energy: -61.926047 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -84.751525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.751525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.751525 (E_RNA) where: Base-Base interactions energy: -28.571 where: short stacking energy: -28.571 Base-Backbone interact. energy: 1.413 local terms energy: -57.593265 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -83.656639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.656639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.656639 (E_RNA) where: Base-Base interactions energy: -30.838 where: short stacking energy: -17.226 Base-Backbone interact. energy: -0.282 local terms energy: -52.536450 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -267.221808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.221808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.221808 (E_RNA) where: Base-Base interactions energy: -178.597 where: short stacking energy: -75.317 Base-Backbone interact. energy: -0.112 local terms energy: -88.513373 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -256.689436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.689436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.689436 (E_RNA) where: Base-Base interactions energy: -162.626 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.324 local terms energy: -93.739520 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -24.359 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -246.258188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.258188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.258188 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.350 local terms energy: -82.687445 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -256.472892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.472892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.472892 (E_RNA) where: Base-Base interactions energy: -168.311 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.184 local terms energy: -87.977572 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -212.363143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.363143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.363143 (E_RNA) where: Base-Base interactions energy: -133.833 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.005 local terms energy: -78.526057 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -198.538032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.538032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.538032 (E_RNA) where: Base-Base interactions energy: -116.772 where: short stacking energy: -55.892 Base-Backbone interact. energy: -0.193 local terms energy: -81.573755 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -206.647693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.647693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.647693 (E_RNA) where: Base-Base interactions energy: -130.061 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.468 local terms energy: -76.119073 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -15.487 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -88.306126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.306126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.306126 (E_RNA) where: Base-Base interactions energy: -30.384 where: short stacking energy: -26.105 Base-Backbone interact. energy: -0.292 local terms energy: -57.630056 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -81.605895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.605895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.605895 (E_RNA) where: Base-Base interactions energy: -18.246 where: short stacking energy: -14.370 Base-Backbone interact. energy: -0.108 local terms energy: -63.251779 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -85.415892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.415892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.415892 (E_RNA) where: Base-Base interactions energy: -37.341 where: short stacking energy: -31.958 Base-Backbone interact. energy: -0.284 local terms energy: -47.791252 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -8.600 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -1.679 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: 444 Temperature: 0.900000 Total energy: -268.311053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.311053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.311053 (E_RNA) where: Base-Base interactions energy: -175.283 where: short stacking energy: -87.176 Base-Backbone interact. energy: 1.184 local terms energy: -94.212195 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -259.092819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.092819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.092819 (E_RNA) where: Base-Base interactions energy: -172.463 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.116 local terms energy: -86.513747 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -242.975325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.975325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.975325 (E_RNA) where: Base-Base interactions energy: -156.270 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.324 local terms energy: -86.381319 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -23.852 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -226.627032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.627032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.627032 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.108 local terms energy: -72.199777 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -216.141887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.141887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.141887 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -65.970 Base-Backbone interact. energy: -0.177 local terms energy: -81.145260 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -206.722903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.722903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.722903 (E_RNA) where: Base-Base interactions energy: -128.522 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.142 local terms energy: -78.058722 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -198.991828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.991828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.991828 (E_RNA) where: Base-Base interactions energy: -128.316 where: short stacking energy: -58.084 Base-Backbone interact. energy: 0.380 local terms energy: -71.055853 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -95.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.826905 (E_RNA) where: Base-Base interactions energy: -43.116 where: short stacking energy: -35.541 Base-Backbone interact. energy: -0.251 local terms energy: -52.459493 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -3.680 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -88.165189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.165189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.165189 (E_RNA) where: Base-Base interactions energy: -25.711 where: short stacking energy: -25.711 Base-Backbone interact. energy: 0.397 local terms energy: -62.850887 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -87.281056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.281056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.281056 (E_RNA) where: Base-Base interactions energy: -24.671 where: short stacking energy: -18.319 Base-Backbone interact. energy: -0.178 local terms energy: -62.431932 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -260.871134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.871134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.871134 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -82.761 Base-Backbone interact. energy: -0.006 local terms energy: -90.402091 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -260.937766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.937766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.937766 (E_RNA) where: Base-Base interactions energy: -182.677 where: short stacking energy: -74.443 Base-Backbone interact. energy: 0.237 local terms energy: -78.497495 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -257.550983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.550983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.550983 (E_RNA) where: Base-Base interactions energy: -165.328 where: short stacking energy: -75.336 Base-Backbone interact. energy: -0.352 local terms energy: -91.870967 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -235.644047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.644047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644047 (E_RNA) where: Base-Base interactions energy: -148.576 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.134 local terms energy: -86.934471 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -20.442 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -210.316411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.316411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.316411 (E_RNA) where: Base-Base interactions energy: -133.953 where: short stacking energy: -65.949 Base-Backbone interact. energy: -0.133 local terms energy: -76.230375 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -197.335997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.335997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.335997 (E_RNA) where: Base-Base interactions energy: -122.387 where: short stacking energy: -59.688 Base-Backbone interact. energy: -0.931 local terms energy: -74.018766 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -210.460205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.460205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.460205 (E_RNA) where: Base-Base interactions energy: -126.888 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.070 local terms energy: -83.502304 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -95.694984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.694984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.694984 (E_RNA) where: Base-Base interactions energy: -39.313 where: short stacking energy: -33.440 Base-Backbone interact. energy: -0.244 local terms energy: -56.138002 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -79.187837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.187837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.187837 (E_RNA) where: Base-Base interactions energy: -24.531 where: short stacking energy: -18.005 Base-Backbone interact. energy: -0.877 local terms energy: -53.779382 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -83.538409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.538409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.538409 (E_RNA) where: Base-Base interactions energy: -28.491 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.201 local terms energy: -54.846029 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -6.805 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -262.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.267270 (E_RNA) where: Base-Base interactions energy: -173.709 where: short stacking energy: -71.310 Base-Backbone interact. energy: -0.075 local terms energy: -88.482302 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -22.844 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -264.481950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.481950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.481950 (E_RNA) where: Base-Base interactions energy: -175.261 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.793 local terms energy: -88.428760 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -253.214537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.214537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.214537 (E_RNA) where: Base-Base interactions energy: -164.983 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.475 local terms energy: -87.756500 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -236.568206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.568206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568206 (E_RNA) where: Base-Base interactions energy: -151.742 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.503 local terms energy: -84.323165 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -210.845884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.845884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.845884 (E_RNA) where: Base-Base interactions energy: -131.575 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.057 local terms energy: -79.214414 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -200.606061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.606061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.606061 (E_RNA) where: Base-Base interactions energy: -123.794 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.366 local terms energy: -76.446239 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -212.396340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.396340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.396340 (E_RNA) where: Base-Base interactions energy: -133.770 where: short stacking energy: -60.985 Base-Backbone interact. energy: 1.385 local terms energy: -80.011595 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -16.311 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -92.237538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.237538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.237538 (E_RNA) where: Base-Base interactions energy: -33.447 where: short stacking energy: -21.266 Base-Backbone interact. energy: -0.951 local terms energy: -57.839161 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -86.469850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.469850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469850 (E_RNA) where: Base-Base interactions energy: -29.814 where: short stacking energy: -29.683 Base-Backbone interact. energy: -0.039 local terms energy: -56.616843 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -78.054319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.054319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.054319 (E_RNA) where: Base-Base interactions energy: -18.906 where: short stacking energy: -15.474 Base-Backbone interact. energy: -0.163 local terms energy: -58.985347 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -272.942897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.942897 (E_RNA) where: Base-Base interactions energy: -178.332 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.104 local terms energy: -94.506480 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -11.393 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: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -260.618212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.618212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.618212 (E_RNA) where: Base-Base interactions energy: -172.092 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.005 local terms energy: -88.521132 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -253.045994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.045994 (E_RNA) where: Base-Base interactions energy: -166.835 where: short stacking energy: -76.072 Base-Backbone interact. energy: -0.790 local terms energy: -85.420504 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -250.497669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.497669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.497669 (E_RNA) where: Base-Base interactions energy: -165.673 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.316 local terms energy: -84.509015 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -239.438624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.438624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.438624 (E_RNA) where: Base-Base interactions energy: -148.040 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.001 local terms energy: -91.398468 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -190.447299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.447299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.447299 (E_RNA) where: Base-Base interactions energy: -116.701 where: short stacking energy: -50.667 Base-Backbone interact. energy: -1.126 local terms energy: -72.620237 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -223.561159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.561159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.561159 (E_RNA) where: Base-Base interactions energy: -146.609 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.879 local terms energy: -76.072843 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -16.801 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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -105.356474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.356474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.356474 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.646 local terms energy: -60.015488 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -3.920 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -88.667917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.667917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.667917 (E_RNA) where: Base-Base interactions energy: -27.400 where: short stacking energy: -29.395 Base-Backbone interact. energy: -0.398 local terms energy: -60.870643 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -86.382153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.382153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.382153 (E_RNA) where: Base-Base interactions energy: -27.508 where: short stacking energy: -27.508 Base-Backbone interact. energy: 0.494 local terms energy: -59.367233 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -3.342 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: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -260.488233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.488233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.488233 (E_RNA) where: Base-Base interactions energy: -173.662 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.208 local terms energy: -86.618180 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -25.695 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -255.925854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.925854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.925854 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.227 local terms energy: -84.962730 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -243.415567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.415567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.415567 (E_RNA) where: Base-Base interactions energy: -162.002 where: short stacking energy: -63.855 Base-Backbone interact. energy: 0.705 local terms energy: -82.118707 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -19.096 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -242.903550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.903550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.903550 (E_RNA) where: Base-Base interactions energy: -164.465 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.244 local terms energy: -78.194635 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -236.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.853276 (E_RNA) where: Base-Base interactions energy: -155.831 where: short stacking energy: -68.974 Base-Backbone interact. energy: -0.025 local terms energy: -80.997172 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -17.338 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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -218.955971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.955971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.955971 (E_RNA) where: Base-Base interactions energy: -140.819 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.238 local terms energy: -77.898565 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -19.893 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -199.654925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.654925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.654925 (E_RNA) where: Base-Base interactions energy: -124.740 where: short stacking energy: -47.321 Base-Backbone interact. energy: -0.227 local terms energy: -74.687503 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -13.440 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -107.766773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.766773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.766773 (E_RNA) where: Base-Base interactions energy: -51.659 where: short stacking energy: -32.770 Base-Backbone interact. energy: -0.165 local terms energy: -55.942466 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -87.976058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.976058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.976058 (E_RNA) where: Base-Base interactions energy: -28.970 where: short stacking energy: -23.539 Base-Backbone interact. energy: -0.246 local terms energy: -58.760000 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -2.384 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -84.766497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.766497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.766497 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -25.365 Base-Backbone interact. energy: -0.706 local terms energy: -42.184504 where: bonds (distance) C4'-P energy: -4.664 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -258.199937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.199937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.199937 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.227 local terms energy: -93.706911 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.971 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -254.666761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.666761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.666761 (E_RNA) where: Base-Base interactions energy: -166.424 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.677 local terms energy: -87.565416 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -25.402 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -253.538459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.538459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.538459 (E_RNA) where: Base-Base interactions energy: -163.174 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.826 local terms energy: -89.538382 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -248.299796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.299796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.299796 (E_RNA) where: Base-Base interactions energy: -156.573 where: short stacking energy: -72.080 Base-Backbone interact. energy: -0.513 local terms energy: -91.214074 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -24.632 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -227.640510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.640510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.640510 (E_RNA) where: Base-Base interactions energy: -137.106 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.033 local terms energy: -90.500804 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -23.554 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -184.009437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.009437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.009437 (E_RNA) where: Base-Base interactions energy: -107.260 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.165 local terms energy: -76.584130 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -13.948 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -192.960347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.960347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.960347 (E_RNA) where: Base-Base interactions energy: -117.112 where: short stacking energy: -56.941 Base-Backbone interact. energy: -0.028 local terms energy: -75.819653 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -101.446388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.446388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.446388 (E_RNA) where: Base-Base interactions energy: -31.171 where: short stacking energy: -31.171 Base-Backbone interact. energy: -0.207 local terms energy: -70.067680 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -93.099022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.099022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.099022 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.321 local terms energy: -53.995845 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -97.631143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.631143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.631143 (E_RNA) where: Base-Base interactions energy: -44.645 where: short stacking energy: -15.308 Base-Backbone interact. energy: 1.637 local terms energy: -54.622896 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: 2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -262.504761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.504761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.504761 (E_RNA) where: Base-Base interactions energy: -173.345 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.023 local terms energy: -89.137176 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -267.439189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.439189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.439189 (E_RNA) where: Base-Base interactions energy: -176.977 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.015 local terms energy: -90.447304 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -256.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.152195 (E_RNA) where: Base-Base interactions energy: -169.637 where: short stacking energy: -70.153 Base-Backbone interact. energy: 0.083 local terms energy: -86.597805 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -237.382564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.382564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.382564 (E_RNA) where: Base-Base interactions energy: -157.429 where: short stacking energy: -59.938 Base-Backbone interact. energy: 0.225 local terms energy: -80.179110 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -240.027550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.027550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.027550 (E_RNA) where: Base-Base interactions energy: -151.949 where: short stacking energy: -70.737 Base-Backbone interact. energy: -0.687 local terms energy: -87.391657 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -209.680831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.680831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.680831 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -62.026 Base-Backbone interact. energy: -0.056 local terms energy: -82.904257 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -200.526456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526456 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.075 local terms energy: -82.532238 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -102.876248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.876248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.876248 (E_RNA) where: Base-Base interactions energy: -33.729 where: short stacking energy: -32.100 Base-Backbone interact. energy: -0.141 local terms energy: -69.006584 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -82.980772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.980772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.980772 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -19.923 Base-Backbone interact. energy: -0.548 local terms energy: -50.248728 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: 3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -80.330534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.330534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.330534 (E_RNA) where: Base-Base interactions energy: -27.244 where: short stacking energy: -23.065 Base-Backbone interact. energy: -0.402 local terms energy: -52.684973 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -269.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.892494 (E_RNA) where: Base-Base interactions energy: -172.272 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.101 local terms energy: -97.519072 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -260.522592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.522592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.522592 (E_RNA) where: Base-Base interactions energy: -177.253 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.361 local terms energy: -82.909526 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -252.173263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.173263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.173263 (E_RNA) where: Base-Base interactions energy: -163.785 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.625 local terms energy: -87.762824 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -248.688688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.688688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.688688 (E_RNA) where: Base-Base interactions energy: -163.111 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.469 local terms energy: -85.108705 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -24.335 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -211.958824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.958824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.958824 (E_RNA) where: Base-Base interactions energy: -137.259 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.170 local terms energy: -74.529849 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -20.554 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -211.827274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.827274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.827274 (E_RNA) where: Base-Base interactions energy: -138.584 where: short stacking energy: -60.134 Base-Backbone interact. energy: 0.332 local terms energy: -73.575371 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -193.981938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.981938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.981938 (E_RNA) where: Base-Base interactions energy: -122.357 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.109 local terms energy: -71.516483 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -94.854825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.854825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.854825 (E_RNA) where: Base-Base interactions energy: -37.545 where: short stacking energy: -32.165 Base-Backbone interact. energy: -0.367 local terms energy: -56.942713 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -7.533 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: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -97.306673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.306673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.306673 (E_RNA) where: Base-Base interactions energy: -58.334 where: short stacking energy: -21.071 Base-Backbone interact. energy: 0.075 local terms energy: -39.047669 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: 3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -81.509919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.509919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.509919 (E_RNA) where: Base-Base interactions energy: -20.608 where: short stacking energy: -20.212 Base-Backbone interact. energy: -0.065 local terms energy: -60.836270 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -260.592593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.592593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.592593 (E_RNA) where: Base-Base interactions energy: -172.133 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.002 local terms energy: -88.457945 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -24.082 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -258.917278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.917278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.917278 (E_RNA) where: Base-Base interactions energy: -173.200 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.056 local terms energy: -85.661143 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -249.601606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.601606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.601606 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.001 local terms energy: -89.675703 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -27.729 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -225.035818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.035818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.035818 (E_RNA) where: Base-Base interactions energy: -150.497 where: short stacking energy: -65.953 Base-Backbone interact. energy: -0.074 local terms energy: -74.465226 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -227.873084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.873084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.873084 (E_RNA) where: Base-Base interactions energy: -146.701 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.004 local terms energy: -81.168291 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -214.009734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.009734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.009734 (E_RNA) where: Base-Base interactions energy: -132.071 where: short stacking energy: -67.329 Base-Backbone interact. energy: -0.053 local terms energy: -81.886049 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -207.119187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.119187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.119187 (E_RNA) where: Base-Base interactions energy: -128.697 where: short stacking energy: -58.976 Base-Backbone interact. energy: -0.324 local terms energy: -78.098331 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -101.413082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.413082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.413082 (E_RNA) where: Base-Base interactions energy: -53.750 where: short stacking energy: -20.579 Base-Backbone interact. energy: -0.162 local terms energy: -47.501379 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -88.555825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.555825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.555825 (E_RNA) where: Base-Base interactions energy: -29.428 where: short stacking energy: -19.382 Base-Backbone interact. energy: -0.197 local terms energy: -58.931021 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -1.381 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -87.391020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.391020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.391020 (E_RNA) where: Base-Base interactions energy: -31.227 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.514 local terms energy: -55.649962 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -263.574668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.574668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.574668 (E_RNA) where: Base-Base interactions energy: -171.263 where: short stacking energy: -82.535 Base-Backbone interact. energy: -1.235 local terms energy: -91.075833 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -255.957169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.957169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.957169 (E_RNA) where: Base-Base interactions energy: -166.905 where: short stacking energy: -71.992 Base-Backbone interact. energy: -0.010 local terms energy: -89.041929 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -21.543 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: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -237.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.347216 (E_RNA) where: Base-Base interactions energy: -153.373 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.179 local terms energy: -83.794578 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -246.974365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.974365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.974365 (E_RNA) where: Base-Base interactions energy: -159.455 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.092 local terms energy: -87.427668 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -22.120 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: 453 Temperature: 1.100000 Total energy: -225.412137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.412137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.412137 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.203 local terms energy: -74.911208 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -20.542 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -230.160238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.160238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.160238 (E_RNA) where: Base-Base interactions energy: -155.803 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.578 local terms energy: -73.778680 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -222.302940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.302940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.302940 (E_RNA) where: Base-Base interactions energy: -146.128 where: short stacking energy: -74.724 Base-Backbone interact. energy: -0.038 local terms energy: -76.136674 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -19.180 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -93.423815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.423815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.423815 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -21.130 Base-Backbone interact. energy: -0.251 local terms energy: -47.614696 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -6.156 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: 2.576 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -88.248562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.248562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.248562 (E_RNA) where: Base-Base interactions energy: -30.591 where: short stacking energy: -21.035 Base-Backbone interact. energy: 0.260 local terms energy: -57.917523 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -85.878922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.878922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.878922 (E_RNA) where: Base-Base interactions energy: -34.905 where: short stacking energy: -30.772 Base-Backbone interact. energy: -0.183 local terms energy: -50.790718 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -1.719 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -265.508222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.508222 (E_RNA) where: Base-Base interactions energy: -171.357 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.402 local terms energy: -93.748689 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -260.050143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.050143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.050143 (E_RNA) where: Base-Base interactions energy: -177.321 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.447 local terms energy: -82.281650 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -245.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.261579 (E_RNA) where: Base-Base interactions energy: -151.000 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.007 local terms energy: -94.254387 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -240.070062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.070062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.070062 (E_RNA) where: Base-Base interactions energy: -159.486 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.525 local terms energy: -80.059731 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -213.081430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.081430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.081430 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.601 local terms energy: -75.934451 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -202.025856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.025856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.025856 (E_RNA) where: Base-Base interactions energy: -122.270 where: short stacking energy: -60.907 Base-Backbone interact. energy: -0.009 local terms energy: -79.746353 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -15.196 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -212.020240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.020240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.020240 (E_RNA) where: Base-Base interactions energy: -137.964 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.736 local terms energy: -73.320723 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -98.310400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.310400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.310400 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -33.280 Base-Backbone interact. energy: 0.720 local terms energy: -60.420350 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -114.177906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.177906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.177906 (E_RNA) where: Base-Base interactions energy: -58.458 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.116 local terms energy: -55.603553 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -93.458224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.458224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.458224 (E_RNA) where: Base-Base interactions energy: -32.897 where: short stacking energy: -32.897 Base-Backbone interact. energy: -0.007 local terms energy: -60.554452 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -266.394899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.394899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.394899 (E_RNA) where: Base-Base interactions energy: -172.455 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.397 local terms energy: -93.542994 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -254.624699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.624699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.624699 (E_RNA) where: Base-Base interactions energy: -161.075 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.178 local terms energy: -93.371761 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -254.185378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.185378 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -62.485 Base-Backbone interact. energy: -0.745 local terms energy: -90.703570 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -22.812 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -204.231206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.231206 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.334 local terms energy: -74.155047 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -231.440382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.440382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.440382 (E_RNA) where: Base-Base interactions energy: -149.577 where: short stacking energy: -70.805 Base-Backbone interact. energy: -0.130 local terms energy: -81.733150 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -21.851 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -196.834045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.834045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.834045 (E_RNA) where: Base-Base interactions energy: -122.418 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.832 local terms energy: -73.583919 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -210.439116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439116 (E_RNA) where: Base-Base interactions energy: -134.539 where: short stacking energy: -65.823 Base-Backbone interact. energy: -0.029 local terms energy: -75.871352 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -109.691185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.691185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.691185 (E_RNA) where: Base-Base interactions energy: -46.228 where: short stacking energy: -27.663 Base-Backbone interact. energy: -0.354 local terms energy: -63.108389 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -97.024687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.024687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.024687 (E_RNA) where: Base-Base interactions energy: -53.367 where: short stacking energy: -27.808 Base-Backbone interact. energy: 0.257 local terms energy: -43.914699 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -91.054166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.054166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.054166 (E_RNA) where: Base-Base interactions energy: -28.503 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.105 local terms energy: -62.446760 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -265.126334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.126334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.126334 (E_RNA) where: Base-Base interactions energy: -174.957 where: short stacking energy: -88.313 Base-Backbone interact. energy: -1.196 local terms energy: -88.972825 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -22.576 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -242.487293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.487293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.487293 (E_RNA) where: Base-Base interactions energy: -154.548 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.087 local terms energy: -87.852447 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -255.333700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.333700 (E_RNA) where: Base-Base interactions energy: -169.904 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.091 local terms energy: -85.339163 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -213.055905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.055905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.055905 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -62.719 Base-Backbone interact. energy: -0.117 local terms energy: -71.721581 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -213.110219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.110219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.110219 (E_RNA) where: Base-Base interactions energy: -134.532 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.887 local terms energy: -77.690639 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -199.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.270269 (E_RNA) where: Base-Base interactions energy: -126.782 where: short stacking energy: -59.148 Base-Backbone interact. energy: -1.230 local terms energy: -71.257752 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -224.199465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.199465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.199465 (E_RNA) where: Base-Base interactions energy: -142.554 where: short stacking energy: -63.117 Base-Backbone interact. energy: 2.432 local terms energy: -84.077640 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -86.599549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.599549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.599549 (E_RNA) where: Base-Base interactions energy: -28.375 where: short stacking energy: -19.547 Base-Backbone interact. energy: -0.200 local terms energy: -58.024852 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -83.377462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.377462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.377462 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.186 local terms energy: -50.617255 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -9.450 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -86.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.380851 (E_RNA) where: Base-Base interactions energy: -32.982 where: short stacking energy: -21.524 Base-Backbone interact. energy: -0.618 local terms energy: -52.780728 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -0.913 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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -264.958545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.958545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.958545 (E_RNA) where: Base-Base interactions energy: -169.603 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.012 local terms energy: -95.342882 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -263.125374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.125374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.125374 (E_RNA) where: Base-Base interactions energy: -174.061 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.358 local terms energy: -88.706163 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -237.247484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.247484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.247484 (E_RNA) where: Base-Base interactions energy: -145.468 where: short stacking energy: -75.795 Base-Backbone interact. energy: -0.098 local terms energy: -91.682102 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -242.001117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.001117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.001117 (E_RNA) where: Base-Base interactions energy: -155.356 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.003 local terms energy: -86.641832 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -224.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.922739 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.387 local terms energy: -78.166958 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -213.497909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.497909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.497909 (E_RNA) where: Base-Base interactions energy: -130.713 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.135 local terms energy: -82.650162 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -203.032005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.032005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.032005 (E_RNA) where: Base-Base interactions energy: -126.745 where: short stacking energy: -58.830 Base-Backbone interact. energy: -0.062 local terms energy: -76.224773 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -88.412099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.412099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.412099 (E_RNA) where: Base-Base interactions energy: -24.173 where: short stacking energy: -21.799 Base-Backbone interact. energy: -0.192 local terms energy: -64.046858 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -91.615554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.615554 (E_RNA) where: Base-Base interactions energy: -31.666 where: short stacking energy: -31.666 Base-Backbone interact. energy: -0.057 local terms energy: -59.892564 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -4.817 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -72.927974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.927974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.927974 (E_RNA) where: Base-Base interactions energy: -22.548 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.148 local terms energy: -50.232154 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -266.091159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.091159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.091159 (E_RNA) where: Base-Base interactions energy: -172.947 where: short stacking energy: -77.715 Base-Backbone interact. energy: 0.434 local terms energy: -93.578340 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -260.873864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.873864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.873864 (E_RNA) where: Base-Base interactions energy: -173.760 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.006 local terms energy: -87.107878 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -26.590 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -245.414469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.414469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.414469 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.212 local terms energy: -90.214876 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -229.485248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.485248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.485248 (E_RNA) where: Base-Base interactions energy: -147.201 where: short stacking energy: -72.880 Base-Backbone interact. energy: 0.672 local terms energy: -82.957016 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -229.596986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.596986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.596986 (E_RNA) where: Base-Base interactions energy: -144.672 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.036 local terms energy: -84.888824 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -209.775950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.775950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775950 (E_RNA) where: Base-Base interactions energy: -139.782 where: short stacking energy: -60.348 Base-Backbone interact. energy: -0.593 local terms energy: -69.401463 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -103.936033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.936033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.936033 (E_RNA) where: Base-Base interactions energy: -37.889 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.007 local terms energy: -66.039885 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -194.711159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.711159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.711159 (E_RNA) where: Base-Base interactions energy: -125.338 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.041 local terms energy: -69.332497 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -88.190981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.190981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.190981 (E_RNA) where: Base-Base interactions energy: -29.820 where: short stacking energy: -20.662 Base-Backbone interact. energy: 1.000 local terms energy: -59.370662 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -9.450 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -90.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.350580 (E_RNA) where: Base-Base interactions energy: -37.448 where: short stacking energy: -32.136 Base-Backbone interact. energy: -0.717 local terms energy: -52.185505 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -261.688626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.688626 (E_RNA) where: Base-Base interactions energy: -170.527 where: short stacking energy: -78.116 Base-Backbone interact. energy: -0.268 local terms energy: -90.894195 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -262.193892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.193892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193892 (E_RNA) where: Base-Base interactions energy: -167.818 where: short stacking energy: -72.910 Base-Backbone interact. energy: 0.231 local terms energy: -94.605968 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -244.383102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.383102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.383102 (E_RNA) where: Base-Base interactions energy: -153.306 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.582 local terms energy: -90.494915 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -236.849323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.849323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.849323 (E_RNA) where: Base-Base interactions energy: -157.539 where: short stacking energy: -71.498 Base-Backbone interact. energy: -0.629 local terms energy: -78.681413 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -242.198595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.198595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.198595 (E_RNA) where: Base-Base interactions energy: -153.092 where: short stacking energy: -65.963 Base-Backbone interact. energy: -0.003 local terms energy: -89.103542 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -207.603114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.603114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.603114 (E_RNA) where: Base-Base interactions energy: -116.843 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.538 local terms energy: -90.221795 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -160.684388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.684388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.684388 (E_RNA) where: Base-Base interactions energy: -85.459 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.648 local terms energy: -74.577811 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -16.538 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -173.269007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.269007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.269007 (E_RNA) where: Base-Base interactions energy: -102.668 where: short stacking energy: -51.947 Base-Backbone interact. energy: 0.602 local terms energy: -71.203448 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -12.076 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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -95.661222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.661222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.661222 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -29.592 Base-Backbone interact. energy: -0.270 local terms energy: -57.249944 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -97.137748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.137748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.137748 (E_RNA) where: Base-Base interactions energy: -38.605 where: short stacking energy: -25.598 Base-Backbone interact. energy: 0.889 local terms energy: -59.421680 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -11.944 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -263.739807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.739807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.739807 (E_RNA) where: Base-Base interactions energy: -172.610 where: short stacking energy: -79.853 Base-Backbone interact. energy: -1.288 local terms energy: -89.841480 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -262.920605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.920605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.920605 (E_RNA) where: Base-Base interactions energy: -172.995 where: short stacking energy: -81.329 Base-Backbone interact. energy: -0.016 local terms energy: -89.910186 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -259.739441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.739441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.739441 (E_RNA) where: Base-Base interactions energy: -167.162 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.584 local terms energy: -91.993731 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -243.992443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.992443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.992443 (E_RNA) where: Base-Base interactions energy: -167.664 where: short stacking energy: -77.236 Base-Backbone interact. energy: -0.106 local terms energy: -76.222005 where: bonds (distance) C4'-P energy: -9.013 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -22.087 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -248.333924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.333924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333924 (E_RNA) where: Base-Base interactions energy: -161.761 where: short stacking energy: -68.776 Base-Backbone interact. energy: -0.180 local terms energy: -86.392982 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -212.992891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.992891 (E_RNA) where: Base-Base interactions energy: -132.108 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.002 local terms energy: -80.882291 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -155.121771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.121771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.121771 (E_RNA) where: Base-Base interactions energy: -90.479 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.273 local terms energy: -64.369431 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -157.581311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.581311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.581311 (E_RNA) where: Base-Base interactions energy: -93.031 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.004 local terms energy: -64.546050 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -9.360 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: 460 Temperature: 1.300000 Total energy: -89.071372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.071372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.071372 (E_RNA) where: Base-Base interactions energy: -29.954 where: short stacking energy: -16.970 Base-Backbone interact. energy: -0.340 local terms energy: -58.777410 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -80.263124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.263124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.263124 (E_RNA) where: Base-Base interactions energy: -28.851 where: short stacking energy: -13.593 Base-Backbone interact. energy: -0.051 local terms energy: -51.361112 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -9.312 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -267.018176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.018176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.018176 (E_RNA) where: Base-Base interactions energy: -179.687 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.379 local terms energy: -86.952485 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -23.070 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -252.870630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.870630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.870630 (E_RNA) where: Base-Base interactions energy: -158.192 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.037 local terms energy: -94.642109 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -19.440 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -253.354227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.354227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.354227 (E_RNA) where: Base-Base interactions energy: -172.853 where: short stacking energy: -83.452 Base-Backbone interact. energy: 0.959 local terms energy: -81.460430 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -235.716303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.716303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.716303 (E_RNA) where: Base-Base interactions energy: -148.762 where: short stacking energy: -64.104 Base-Backbone interact. energy: -2.037 local terms energy: -84.918016 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -233.157550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.157550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.157550 (E_RNA) where: Base-Base interactions energy: -144.082 where: short stacking energy: -73.946 Base-Backbone interact. energy: -1.059 local terms energy: -88.016548 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -203.224074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.224074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.224074 (E_RNA) where: Base-Base interactions energy: -124.739 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.232 local terms energy: -78.252993 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -188.988027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.988027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.988027 (E_RNA) where: Base-Base interactions energy: -111.746 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.549 local terms energy: -76.692465 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -9.928 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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -158.844807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.844807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.844807 (E_RNA) where: Base-Base interactions energy: -91.350 where: short stacking energy: -43.335 Base-Backbone interact. energy: -0.728 local terms energy: -66.765969 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -91.396146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.396146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.396146 (E_RNA) where: Base-Base interactions energy: -42.692 where: short stacking energy: -33.526 Base-Backbone interact. energy: -0.411 local terms energy: -48.292713 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -91.404595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.404595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.404595 (E_RNA) where: Base-Base interactions energy: -38.004 where: short stacking energy: -29.556 Base-Backbone interact. energy: 1.841 local terms energy: -55.241883 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -264.913224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.913224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.913224 (E_RNA) where: Base-Base interactions energy: -172.433 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.001 local terms energy: -92.478604 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -263.245149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.245149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.245149 (E_RNA) where: Base-Base interactions energy: -174.050 where: short stacking energy: -75.160 Base-Backbone interact. energy: 1.009 local terms energy: -90.204348 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -22.649 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -253.700245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.700245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.700245 (E_RNA) where: Base-Base interactions energy: -170.969 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.108 local terms energy: -82.622933 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -225.182117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.182117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.182117 (E_RNA) where: Base-Base interactions energy: -137.455 where: short stacking energy: -70.585 Base-Backbone interact. energy: 0.520 local terms energy: -88.247235 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -17.817 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: 462 Temperature: 1.100000 Total energy: -188.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779128 (E_RNA) where: Base-Base interactions energy: -114.505 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.026 local terms energy: -74.247840 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -207.598710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.598710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.598710 (E_RNA) where: Base-Base interactions energy: -128.591 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.348 local terms energy: -78.659626 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -164.422681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.422681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.422681 (E_RNA) where: Base-Base interactions energy: -95.276 where: short stacking energy: -45.868 Base-Backbone interact. energy: -0.035 local terms energy: -69.111060 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -8.037 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -175.790636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.790636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.790636 (E_RNA) where: Base-Base interactions energy: -113.112 where: short stacking energy: -47.021 Base-Backbone interact. energy: 0.010 local terms energy: -62.688180 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -112.619004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.619004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.619004 (E_RNA) where: Base-Base interactions energy: -45.164 where: short stacking energy: -35.115 Base-Backbone interact. energy: 1.118 local terms energy: -68.573673 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -15.615 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -95.931207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.931207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.931207 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -30.866 Base-Backbone interact. energy: -0.156 local terms energy: -64.909576 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -8.879 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -258.967232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.967232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.967232 (E_RNA) where: Base-Base interactions energy: -167.347 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.099 local terms energy: -91.520987 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -25.445 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -263.267186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.267186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.267186 (E_RNA) where: Base-Base interactions energy: -167.082 where: short stacking energy: -79.238 Base-Backbone interact. energy: -0.105 local terms energy: -96.079903 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -239.454692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.454692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.454692 (E_RNA) where: Base-Base interactions energy: -151.972 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.337 local terms energy: -87.145524 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -218.663372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.663372 (E_RNA) where: Base-Base interactions energy: -138.305 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.288 local terms energy: -80.070454 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -17.843 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -216.035953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.035953 (E_RNA) where: Base-Base interactions energy: -147.917 where: short stacking energy: -63.416 Base-Backbone interact. energy: 1.345 local terms energy: -69.463375 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -185.456268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.456268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.456268 (E_RNA) where: Base-Base interactions energy: -114.625 where: short stacking energy: -59.763 Base-Backbone interact. energy: -0.207 local terms energy: -70.624930 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -206.052464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.052464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.052464 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -54.897 Base-Backbone interact. energy: -0.362 local terms energy: -77.812430 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -187.380424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.380424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.380424 (E_RNA) where: Base-Base interactions energy: -110.501 where: short stacking energy: -51.272 Base-Backbone interact. energy: 0.008 local terms energy: -76.886919 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -86.818749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.818749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.818749 (E_RNA) where: Base-Base interactions energy: -26.961 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.062 local terms energy: -59.796069 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -87.912291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.912291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.912291 (E_RNA) where: Base-Base interactions energy: -23.240 where: short stacking energy: -23.240 Base-Backbone interact. energy: -0.124 local terms energy: -64.548085 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -266.919577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.919577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.919577 (E_RNA) where: Base-Base interactions energy: -175.923 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.745 local terms energy: -90.251721 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -257.965404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.965404 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -82.051 Base-Backbone interact. energy: -0.166 local terms energy: -88.616756 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -258.498333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.498333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.498333 (E_RNA) where: Base-Base interactions energy: -167.350 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.231 local terms energy: -90.917671 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -226.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.983820 (E_RNA) where: Base-Base interactions energy: -138.399 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.197 local terms energy: -88.387821 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -213.277422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.277422 (E_RNA) where: Base-Base interactions energy: -134.926 where: short stacking energy: -67.724 Base-Backbone interact. energy: -0.054 local terms energy: -78.298179 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -167.357107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.357107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.357107 (E_RNA) where: Base-Base interactions energy: -101.883 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.551 local terms energy: -64.922784 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -7.321 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -195.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.175827 (E_RNA) where: Base-Base interactions energy: -122.096 where: short stacking energy: -54.133 Base-Backbone interact. energy: -0.600 local terms energy: -72.480090 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -15.383 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -192.353220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.353220 (E_RNA) where: Base-Base interactions energy: -115.491 where: short stacking energy: -53.359 Base-Backbone interact. energy: -0.082 local terms energy: -76.780230 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -89.639843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.639843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.639843 (E_RNA) where: Base-Base interactions energy: -32.376 where: short stacking energy: -24.198 Base-Backbone interact. energy: 0.076 local terms energy: -57.340159 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: 0.303 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: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -82.666546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.666546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.666546 (E_RNA) where: Base-Base interactions energy: -24.003 where: short stacking energy: -19.756 Base-Backbone interact. energy: -0.105 local terms energy: -58.558562 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -265.504996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.504996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.504996 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -82.433 Base-Backbone interact. energy: 0.464 local terms energy: -94.848436 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -257.274046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.274046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.274046 (E_RNA) where: Base-Base interactions energy: -170.432 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.800 local terms energy: -86.042131 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -251.150304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.150304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.150304 (E_RNA) where: Base-Base interactions energy: -161.768 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.439 local terms energy: -88.944180 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -213.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.690469 (E_RNA) where: Base-Base interactions energy: -133.299 where: short stacking energy: -70.922 Base-Backbone interact. energy: -0.565 local terms energy: -79.826611 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -19.002 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -220.138981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.138981 (E_RNA) where: Base-Base interactions energy: -148.843 where: short stacking energy: -64.086 Base-Backbone interact. energy: -0.698 local terms energy: -70.598590 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -220.945699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.945699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.945699 (E_RNA) where: Base-Base interactions energy: -139.479 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.291 local terms energy: -81.176336 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -175.781638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.781638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.781638 (E_RNA) where: Base-Base interactions energy: -105.589 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.158 local terms energy: -70.033874 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -196.464999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.464999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.464999 (E_RNA) where: Base-Base interactions energy: -122.404 where: short stacking energy: -59.265 Base-Backbone interact. energy: 0.199 local terms energy: -74.260519 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -10.621 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -100.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.934003 (E_RNA) where: Base-Base interactions energy: -43.983 where: short stacking energy: -38.127 Base-Backbone interact. energy: 0.589 local terms energy: -57.540804 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -3.903 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -82.183405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.183405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.183405 (E_RNA) where: Base-Base interactions energy: -29.115 where: short stacking energy: -20.216 Base-Backbone interact. energy: -0.223 local terms energy: -52.845807 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -266.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.137644 (E_RNA) where: Base-Base interactions energy: -172.907 where: short stacking energy: -77.608 Base-Backbone interact. energy: 0.382 local terms energy: -93.611938 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -264.730513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.730513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.730513 (E_RNA) where: Base-Base interactions energy: -166.354 where: short stacking energy: -80.895 Base-Backbone interact. energy: -0.325 local terms energy: -98.051510 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -258.318026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.318026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.318026 (E_RNA) where: Base-Base interactions energy: -175.363 where: short stacking energy: -78.254 Base-Backbone interact. energy: -0.096 local terms energy: -82.858592 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -19.202 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -259.068112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.068112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.068112 (E_RNA) where: Base-Base interactions energy: -165.725 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.127 local terms energy: -93.215796 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -212.236637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.236637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.236637 (E_RNA) where: Base-Base interactions energy: -136.914 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.429 local terms energy: -74.893767 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -17.994 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -197.537855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.537855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.537855 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -52.391 Base-Backbone interact. energy: 0.179 local terms energy: -66.986964 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -167.240277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.240277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.240277 (E_RNA) where: Base-Base interactions energy: -108.490 where: short stacking energy: -47.454 Base-Backbone interact. energy: -0.759 local terms energy: -57.991077 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -165.806367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.806367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.806367 (E_RNA) where: Base-Base interactions energy: -102.561 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.181 local terms energy: -63.064448 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -85.742796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.742796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.742796 (E_RNA) where: Base-Base interactions energy: -27.833 where: short stacking energy: -23.085 Base-Backbone interact. energy: -0.047 local terms energy: -57.862862 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -93.932248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.932248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.932248 (E_RNA) where: Base-Base interactions energy: -34.549 where: short stacking energy: -29.043 Base-Backbone interact. energy: -0.643 local terms energy: -58.740345 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -265.612665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.612665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.612665 (E_RNA) where: Base-Base interactions energy: -180.152 where: short stacking energy: -82.677 Base-Backbone interact. energy: 0.024 local terms energy: -85.485535 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -264.186605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.186605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.186605 (E_RNA) where: Base-Base interactions energy: -166.677 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.222 local terms energy: -97.288092 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -254.346089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.346089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.346089 (E_RNA) where: Base-Base interactions energy: -166.832 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.078 local terms energy: -87.436360 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -23.305 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -248.975990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.975990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.975990 (E_RNA) where: Base-Base interactions energy: -159.065 where: short stacking energy: -74.666 Base-Backbone interact. energy: -0.461 local terms energy: -89.450516 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -9.684 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -243.861216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.861216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.861216 (E_RNA) where: Base-Base interactions energy: -167.942 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.421 local terms energy: -75.497530 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -217.324381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.324381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.324381 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -63.487 Base-Backbone interact. energy: -0.755 local terms energy: -78.626613 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -139.725787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.725787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.725787 (E_RNA) where: Base-Base interactions energy: -73.446 where: short stacking energy: -47.302 Base-Backbone interact. energy: -0.335 local terms energy: -65.944150 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -156.353998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.353998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.353998 (E_RNA) where: Base-Base interactions energy: -90.555 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.238 local terms energy: -65.560863 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -91.685994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.685994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.685994 (E_RNA) where: Base-Base interactions energy: -42.128 where: short stacking energy: -35.090 Base-Backbone interact. energy: 3.535 local terms energy: -53.093198 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -84.944990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.944990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.944990 (E_RNA) where: Base-Base interactions energy: -23.336 where: short stacking energy: -23.543 Base-Backbone interact. energy: -0.682 local terms energy: -60.926649 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -265.008616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.008616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008616 (E_RNA) where: Base-Base interactions energy: -177.724 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.078 local terms energy: -87.206495 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -22.151 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: 468 Temperature: 0.950000 Total energy: -264.818772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.818772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.818772 (E_RNA) where: Base-Base interactions energy: -168.116 where: short stacking energy: -83.922 Base-Backbone interact. energy: -0.347 local terms energy: -96.356330 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -25.076 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -256.248677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.248677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.248677 (E_RNA) where: Base-Base interactions energy: -158.841 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.249 local terms energy: -97.158520 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -253.064140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.064140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.064140 (E_RNA) where: Base-Base interactions energy: -167.069 where: short stacking energy: -73.881 Base-Backbone interact. energy: -0.122 local terms energy: -85.874036 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -21.637 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -239.213623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.213623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.213623 (E_RNA) where: Base-Base interactions energy: -149.367 where: short stacking energy: -68.029 Base-Backbone interact. energy: -0.758 local terms energy: -89.088687 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.774 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -228.759547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.759547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.759547 (E_RNA) where: Base-Base interactions energy: -141.752 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.700 local terms energy: -86.307579 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -177.555683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.555683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.555683 (E_RNA) where: Base-Base interactions energy: -109.865 where: short stacking energy: -46.337 Base-Backbone interact. energy: -0.359 local terms energy: -67.331299 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -116.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.715950 (E_RNA) where: Base-Base interactions energy: -56.954 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.317 local terms energy: -59.445168 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -3.885 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -88.508950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.508950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.508950 (E_RNA) where: Base-Base interactions energy: -36.320 where: short stacking energy: -19.193 Base-Backbone interact. energy: -0.561 local terms energy: -51.628254 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -85.500250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.500250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.500250 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -12.856 Base-Backbone interact. energy: -0.613 local terms energy: -46.297088 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: 6.566 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -263.157421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.157421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.157421 (E_RNA) where: Base-Base interactions energy: -172.427 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.030 local terms energy: -90.700675 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -21.423 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: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -264.031048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.031048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.031048 (E_RNA) where: Base-Base interactions energy: -168.713 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.280 local terms energy: -95.038600 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -22.206 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -250.714321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.714321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.714321 (E_RNA) where: Base-Base interactions energy: -162.338 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.009 local terms energy: -88.367141 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -236.219675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.219675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.219675 (E_RNA) where: Base-Base interactions energy: -150.389 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.327 local terms energy: -85.503435 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -19.218 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: 469 Temperature: 1.100000 Total energy: -242.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.373883 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -62.446 Base-Backbone interact. energy: 0.016 local terms energy: -77.705522 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -198.957254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.957254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.957254 (E_RNA) where: Base-Base interactions energy: -128.447 where: short stacking energy: -65.507 Base-Backbone interact. energy: -0.308 local terms energy: -70.202566 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -184.629839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.629839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.629839 (E_RNA) where: Base-Base interactions energy: -119.826 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.319 local terms energy: -64.484788 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -11.375 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -88.569416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.569416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.569416 (E_RNA) where: Base-Base interactions energy: -39.874 where: short stacking energy: -31.024 Base-Backbone interact. energy: 0.354 local terms energy: -49.049180 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -83.944394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.944394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.944394 (E_RNA) where: Base-Base interactions energy: -27.168 where: short stacking energy: -26.604 Base-Backbone interact. energy: -0.245 local terms energy: -56.530882 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -108.643594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.643594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.643594 (E_RNA) where: Base-Base interactions energy: -60.236 where: short stacking energy: -30.896 Base-Backbone interact. energy: -0.736 local terms energy: -47.670965 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -8.777 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -264.899935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.899935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.899935 (E_RNA) where: Base-Base interactions energy: -177.153 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.440 local terms energy: -87.306531 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -8.876 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -261.826339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.826339 (E_RNA) where: Base-Base interactions energy: -172.022 where: short stacking energy: -81.781 Base-Backbone interact. energy: -0.009 local terms energy: -89.795365 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -226.558026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.558026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558026 (E_RNA) where: Base-Base interactions energy: -138.898 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.284 local terms energy: -87.375972 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -243.412982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.412982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.412982 (E_RNA) where: Base-Base interactions energy: -157.327 where: short stacking energy: -78.022 Base-Backbone interact. energy: -0.104 local terms energy: -85.981984 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -241.928964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.928964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.928964 (E_RNA) where: Base-Base interactions energy: -158.962 where: short stacking energy: -65.795 Base-Backbone interact. energy: -1.168 local terms energy: -81.798806 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -19.418 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -208.433104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.433104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.433104 (E_RNA) where: Base-Base interactions energy: -135.285 where: short stacking energy: -66.000 Base-Backbone interact. energy: -0.755 local terms energy: -72.393261 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -202.538169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.538169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.538169 (E_RNA) where: Base-Base interactions energy: -128.316 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.856 local terms energy: -73.366043 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -15.913 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -126.339371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.339371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.339371 (E_RNA) where: Base-Base interactions energy: -69.367 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.934 local terms energy: -56.037984 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -113.434285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.434285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.434285 (E_RNA) where: Base-Base interactions energy: -59.325 where: short stacking energy: -30.451 Base-Backbone interact. energy: 0.574 local terms energy: -54.683648 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: 0.683 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -87.229640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.229640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.229640 (E_RNA) where: Base-Base interactions energy: -26.671 where: short stacking energy: -22.686 Base-Backbone interact. energy: -0.163 local terms energy: -60.395769 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -261.799306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.799306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.799306 (E_RNA) where: Base-Base interactions energy: -169.601 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.257 local terms energy: -91.940924 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -268.976506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.976506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.976506 (E_RNA) where: Base-Base interactions energy: -167.932 where: short stacking energy: -88.833 Base-Backbone interact. energy: -0.012 local terms energy: -101.032646 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -30.541 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -246.416366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.416366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.416366 (E_RNA) where: Base-Base interactions energy: -170.292 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.133 local terms energy: -75.991187 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -253.282062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.282062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.282062 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -75.649 Base-Backbone interact. energy: -0.107 local terms energy: -86.514995 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -242.034698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.034698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.034698 (E_RNA) where: Base-Base interactions energy: -153.063 where: short stacking energy: -67.883 Base-Backbone interact. energy: 1.373 local terms energy: -90.345356 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -23.912 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -213.004244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.004244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.004244 (E_RNA) where: Base-Base interactions energy: -139.129 where: short stacking energy: -65.397 Base-Backbone interact. energy: -0.025 local terms energy: -73.850480 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -17.438 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -207.547424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.547424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.547424 (E_RNA) where: Base-Base interactions energy: -131.935 where: short stacking energy: -61.157 Base-Backbone interact. energy: -0.170 local terms energy: -75.441891 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -90.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.038676 (E_RNA) where: Base-Base interactions energy: -23.245 where: short stacking energy: -20.034 Base-Backbone interact. energy: -1.199 local terms energy: -65.594869 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -82.202598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.202598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.202598 (E_RNA) where: Base-Base interactions energy: -29.403 where: short stacking energy: -18.232 Base-Backbone interact. energy: 0.613 local terms energy: -53.412051 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: 5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -81.511692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.511692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.511692 (E_RNA) where: Base-Base interactions energy: -26.065 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.083 local terms energy: -55.363396 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -269.374315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.374315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.374315 (E_RNA) where: Base-Base interactions energy: -173.024 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.573 local terms energy: -95.777512 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -24.704 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: 472 Temperature: 0.950000 Total energy: -260.039816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.039816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.039816 (E_RNA) where: Base-Base interactions energy: -168.214 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.349 local terms energy: -91.477098 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -252.134560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.134560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.134560 (E_RNA) where: Base-Base interactions energy: -166.485 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.474 local terms energy: -85.175418 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -248.030851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.030851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.030851 (E_RNA) where: Base-Base interactions energy: -161.683 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.998 local terms energy: -85.349690 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -20.817 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: 472 Temperature: 1.100000 Total energy: -236.077111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.077111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.077111 (E_RNA) where: Base-Base interactions energy: -148.018 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.075 local terms energy: -87.983868 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -202.738537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.738537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.738537 (E_RNA) where: Base-Base interactions energy: -133.410 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.982 local terms energy: -68.345758 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -214.794703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.794703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.794703 (E_RNA) where: Base-Base interactions energy: -134.669 where: short stacking energy: -69.777 Base-Backbone interact. energy: 1.981 local terms energy: -82.106074 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -19.152 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: 472 Temperature: 1.250000 Total energy: -106.345099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.345099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.345099 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.063 local terms energy: -61.426079 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -99.997321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.997321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.997321 (E_RNA) where: Base-Base interactions energy: -50.500 where: short stacking energy: -23.999 Base-Backbone interact. energy: -1.073 local terms energy: -48.424814 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -81.460820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.460820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.460820 (E_RNA) where: Base-Base interactions energy: -19.022 where: short stacking energy: -19.022 Base-Backbone interact. energy: -0.246 local terms energy: -62.192861 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -271.757941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.757941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.757941 (E_RNA) where: Base-Base interactions energy: -178.749 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.078 local terms energy: -92.931289 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -27.757 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -253.019261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.019261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.019261 (E_RNA) where: Base-Base interactions energy: -158.381 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.580 local terms energy: -94.058293 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.752 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: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -260.134986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.134986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.134986 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -68.166 Base-Backbone interact. energy: -0.154 local terms energy: -91.401229 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -246.649515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.649515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.649515 (E_RNA) where: Base-Base interactions energy: -167.220 where: short stacking energy: -73.509 Base-Backbone interact. energy: -0.215 local terms energy: -79.214752 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -207.188160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.188160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.188160 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.133 local terms energy: -70.380157 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -216.071822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.071822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.071822 (E_RNA) where: Base-Base interactions energy: -149.713 where: short stacking energy: -69.616 Base-Backbone interact. energy: 0.233 local terms energy: -66.591347 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -16.115 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -194.702465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.702465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.702465 (E_RNA) where: Base-Base interactions energy: -123.978 where: short stacking energy: -55.763 Base-Backbone interact. energy: 1.655 local terms energy: -72.378511 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -90.822692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.822692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.822692 (E_RNA) where: Base-Base interactions energy: -26.377 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.089 local terms energy: -64.355950 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -97.945305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.945305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.945305 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -34.060 Base-Backbone interact. energy: -0.523 local terms energy: -56.843183 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -6.169 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -80.682784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.682784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.682784 (E_RNA) where: Base-Base interactions energy: -26.337 where: short stacking energy: -25.540 Base-Backbone interact. energy: -0.258 local terms energy: -54.087731 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -258.987836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.987836 (E_RNA) where: Base-Base interactions energy: -160.706 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.297 local terms energy: -97.984886 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -27.737 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -271.464134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.464134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.464134 (E_RNA) where: Base-Base interactions energy: -181.302 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.432 local terms energy: -89.729906 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -231.996561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.996561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.996561 (E_RNA) where: Base-Base interactions energy: -157.518 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.043 local terms energy: -74.435912 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -240.665166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.665166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.665166 (E_RNA) where: Base-Base interactions energy: -157.951 where: short stacking energy: -67.923 Base-Backbone interact. energy: -1.875 local terms energy: -80.838821 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -218.297406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.297406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.297406 (E_RNA) where: Base-Base interactions energy: -143.160 where: short stacking energy: -73.615 Base-Backbone interact. energy: 0.578 local terms energy: -75.715467 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -197.980774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.980774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980774 (E_RNA) where: Base-Base interactions energy: -123.989 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.104 local terms energy: -73.887081 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -8.956 flat angles P-C4'-P energy: -13.181 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -208.357719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.357719 (E_RNA) where: Base-Base interactions energy: -137.659 where: short stacking energy: -60.576 Base-Backbone interact. energy: -0.352 local terms energy: -70.347498 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -18.168 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -100.643217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.643217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.643217 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -32.291 Base-Backbone interact. energy: -0.543 local terms energy: -61.669880 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -82.201485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.201485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.201485 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -27.560 Base-Backbone interact. energy: -0.406 local terms energy: -51.017986 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -8.043 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -78.721377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.721377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.721377 (E_RNA) where: Base-Base interactions energy: -20.072 where: short stacking energy: -9.763 Base-Backbone interact. energy: -0.741 local terms energy: -57.908733 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: 2.239 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -265.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.993662 (E_RNA) where: Base-Base interactions energy: -170.255 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.172 local terms energy: -95.566484 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -28.428 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -259.398236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.398236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.398236 (E_RNA) where: Base-Base interactions energy: -172.651 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.012 local terms energy: -86.734951 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -25.136 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -233.072343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.072343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.072343 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.132 local terms energy: -80.577948 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -233.950884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.950884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.950884 (E_RNA) where: Base-Base interactions energy: -161.552 where: short stacking energy: -63.988 Base-Backbone interact. energy: -0.102 local terms energy: -72.296100 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -217.471628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.471628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.471628 (E_RNA) where: Base-Base interactions energy: -143.790 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.302 local terms energy: -73.379600 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -205.251441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.251441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.251441 (E_RNA) where: Base-Base interactions energy: -125.580 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.184 local terms energy: -79.487340 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -17.170 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -192.527608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.527608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.527608 (E_RNA) where: Base-Base interactions energy: -116.515 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.207 local terms energy: -75.806261 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -123.712907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.712907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.712907 (E_RNA) where: Base-Base interactions energy: -66.917 where: short stacking energy: -29.176 Base-Backbone interact. energy: -1.055 local terms energy: -55.741191 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -93.163663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.163663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.163663 (E_RNA) where: Base-Base interactions energy: -42.946 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.081 local terms energy: -50.137011 where: bonds (distance) C4'-P energy: -8.456 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -87.208215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.208215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.208215 (E_RNA) where: Base-Base interactions energy: -32.164 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.029 local terms energy: -55.015218 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -268.225257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.225257 (E_RNA) where: Base-Base interactions energy: -179.786 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.001 local terms energy: -88.438264 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -24.205 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -252.659568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.659568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.659568 (E_RNA) where: Base-Base interactions energy: -159.571 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.002 local terms energy: -93.085832 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -25.540 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -250.930938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.930938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.930938 (E_RNA) where: Base-Base interactions energy: -158.021 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.779 local terms energy: -92.130818 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -243.282030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.282030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.282030 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -72.706 Base-Backbone interact. energy: -0.109 local terms energy: -83.063069 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -210.546649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.546649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.546649 (E_RNA) where: Base-Base interactions energy: -134.213 where: short stacking energy: -61.214 Base-Backbone interact. energy: -0.154 local terms energy: -76.180204 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -18.761 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -243.232123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.232123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.232123 (E_RNA) where: Base-Base interactions energy: -160.114 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.033 local terms energy: -83.085015 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -24.837 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -129.136410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.136410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.136410 (E_RNA) where: Base-Base interactions energy: -63.669 where: short stacking energy: -30.500 Base-Backbone interact. energy: -0.762 local terms energy: -64.704986 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -9.810 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -178.231948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.231948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.231948 (E_RNA) where: Base-Base interactions energy: -109.491 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.079 local terms energy: -68.661726 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -8.252 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -14.994 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -89.562927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.562927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.562927 (E_RNA) where: Base-Base interactions energy: -31.652 where: short stacking energy: -32.252 Base-Backbone interact. energy: -0.921 local terms energy: -56.989771 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -0.452 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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -90.007843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.007843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.007843 (E_RNA) where: Base-Base interactions energy: -31.766 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.035 local terms energy: -58.206117 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -271.409408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.409408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.409408 (E_RNA) where: Base-Base interactions energy: -168.520 where: short stacking energy: -84.648 Base-Backbone interact. energy: -0.059 local terms energy: -102.830391 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -28.335 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -260.174005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.174005 (E_RNA) where: Base-Base interactions energy: -168.198 where: short stacking energy: -83.661 Base-Backbone interact. energy: 0.247 local terms energy: -92.223611 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -254.032498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.032498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.032498 (E_RNA) where: Base-Base interactions energy: -163.798 where: short stacking energy: -76.609 Base-Backbone interact. energy: -0.752 local terms energy: -89.482493 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -243.267132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.267132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.267132 (E_RNA) where: Base-Base interactions energy: -156.188 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.090 local terms energy: -86.989478 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -24.744 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -213.792325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.792325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.792325 (E_RNA) where: Base-Base interactions energy: -147.011 where: short stacking energy: -74.284 Base-Backbone interact. energy: -0.023 local terms energy: -66.758306 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -15.867 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -237.184138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.184138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.184138 (E_RNA) where: Base-Base interactions energy: -151.141 where: short stacking energy: -72.811 Base-Backbone interact. energy: -0.050 local terms energy: -85.992470 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -106.629291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.629291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.629291 (E_RNA) where: Base-Base interactions energy: -40.470 where: short stacking energy: -40.470 Base-Backbone interact. energy: 1.081 local terms energy: -67.240147 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -172.009954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.009954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.009954 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -43.762 Base-Backbone interact. energy: 0.222 local terms energy: -70.766096 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -14.565 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -90.271006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.271006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.271006 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -28.467 Base-Backbone interact. energy: 0.653 local terms energy: -55.076105 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: 4.538 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: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -82.950476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.950476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.950476 (E_RNA) where: Base-Base interactions energy: -29.482 where: short stacking energy: -29.289 Base-Backbone interact. energy: 1.258 local terms energy: -54.726392 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -11.044 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -258.697104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.697104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.697104 (E_RNA) where: Base-Base interactions energy: -163.385 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.875 local terms energy: -94.436768 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -262.073908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.073908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.073908 (E_RNA) where: Base-Base interactions energy: -174.017 where: short stacking energy: -80.767 Base-Backbone interact. energy: -0.121 local terms energy: -87.936481 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -257.763857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763857 (E_RNA) where: Base-Base interactions energy: -167.451 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.008 local terms energy: -90.304746 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -259.494233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494233 (E_RNA) where: Base-Base interactions energy: -171.841 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.105 local terms energy: -87.548807 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -214.310919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.310919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.310919 (E_RNA) where: Base-Base interactions energy: -140.037 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.007 local terms energy: -74.267178 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -205.285901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.285901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.285901 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -66.835 Base-Backbone interact. energy: 0.791 local terms energy: -65.628935 where: bonds (distance) C4'-P energy: -8.011 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -198.136610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.136610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.136610 (E_RNA) where: Base-Base interactions energy: -123.817 where: short stacking energy: -56.190 Base-Backbone interact. energy: -0.415 local terms energy: -73.904359 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -11.021 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: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -96.509347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.509347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.509347 (E_RNA) where: Base-Base interactions energy: -45.766 where: short stacking energy: -28.683 Base-Backbone interact. energy: 0.081 local terms energy: -50.823743 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -93.284493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.284493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.284493 (E_RNA) where: Base-Base interactions energy: -29.892 where: short stacking energy: -28.865 Base-Backbone interact. energy: -1.151 local terms energy: -62.241642 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -84.158846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.158846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.158846 (E_RNA) where: Base-Base interactions energy: -29.992 where: short stacking energy: -24.032 Base-Backbone interact. energy: -0.117 local terms energy: -54.049334 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -268.965036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.965036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.965036 (E_RNA) where: Base-Base interactions energy: -170.311 where: short stacking energy: -82.829 Base-Backbone interact. energy: -0.076 local terms energy: -98.577337 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -252.831974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.831974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.831974 (E_RNA) where: Base-Base interactions energy: -159.387 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.131 local terms energy: -93.313785 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.389 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -258.376252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.376252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.376252 (E_RNA) where: Base-Base interactions energy: -171.662 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.901 local terms energy: -85.813301 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -254.828756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.828756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.828756 (E_RNA) where: Base-Base interactions energy: -169.478 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.105 local terms energy: -85.246002 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -219.860990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.860990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.860990 (E_RNA) where: Base-Base interactions energy: -140.441 where: short stacking energy: -66.897 Base-Backbone interact. energy: -0.053 local terms energy: -79.366267 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -196.002702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.002702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.002702 (E_RNA) where: Base-Base interactions energy: -124.951 where: short stacking energy: -53.292 Base-Backbone interact. energy: -1.061 local terms energy: -69.990581 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -11.455 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: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -196.731451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.731451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731451 (E_RNA) where: Base-Base interactions energy: -130.976 where: short stacking energy: -63.838 Base-Backbone interact. energy: -0.617 local terms energy: -65.138524 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -94.457197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.457197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.457197 (E_RNA) where: Base-Base interactions energy: -33.740 where: short stacking energy: -25.561 Base-Backbone interact. energy: -0.152 local terms energy: -60.564742 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: 3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -102.736829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.736829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.736829 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -31.001 Base-Backbone interact. energy: 0.361 local terms energy: -58.178002 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -82.281807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.281807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.281807 (E_RNA) where: Base-Base interactions energy: -22.270 where: short stacking energy: -22.270 Base-Backbone interact. energy: -0.288 local terms energy: -59.723177 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -273.195645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.195645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.195645 (E_RNA) where: Base-Base interactions energy: -176.049 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.004 local terms energy: -97.142626 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -256.041966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.041966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.041966 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.030 local terms energy: -87.803681 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -27.189 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -261.615882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615882 (E_RNA) where: Base-Base interactions energy: -168.844 where: short stacking energy: -72.993 Base-Backbone interact. energy: -1.170 local terms energy: -91.602126 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -250.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.929811 (E_RNA) where: Base-Base interactions energy: -168.870 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.261 local terms energy: -81.798902 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -208.168867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.168867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.168867 (E_RNA) where: Base-Base interactions energy: -123.938 where: short stacking energy: -56.870 Base-Backbone interact. energy: -0.308 local terms energy: -83.923102 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -16.038 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: 480 Temperature: 1.150000 Total energy: -236.210752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.210752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.210752 (E_RNA) where: Base-Base interactions energy: -153.626 where: short stacking energy: -68.988 Base-Backbone interact. energy: -1.029 local terms energy: -81.555710 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -196.369874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.369874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.369874 (E_RNA) where: Base-Base interactions energy: -122.990 where: short stacking energy: -49.986 Base-Backbone interact. energy: -0.043 local terms energy: -73.336535 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -90.426324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.426324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.426324 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -35.922 Base-Backbone interact. energy: -0.234 local terms energy: -54.271007 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -86.426319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.426319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.426319 (E_RNA) where: Base-Base interactions energy: -27.783 where: short stacking energy: -26.503 Base-Backbone interact. energy: -0.146 local terms energy: -58.497190 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -90.748188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.748188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.748188 (E_RNA) where: Base-Base interactions energy: -39.625 where: short stacking energy: -23.681 Base-Backbone interact. energy: -0.316 local terms energy: -50.807026 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: 5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -263.190043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.190043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.190043 (E_RNA) where: Base-Base interactions energy: -172.635 where: short stacking energy: -77.064 Base-Backbone interact. energy: -0.640 local terms energy: -89.915111 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -251.520909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.520909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.520909 (E_RNA) where: Base-Base interactions energy: -165.000 where: short stacking energy: -73.624 Base-Backbone interact. energy: 0.212 local terms energy: -86.732854 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -251.563603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.563603 (E_RNA) where: Base-Base interactions energy: -167.588 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.002 local terms energy: -83.973761 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -24.343 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -234.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.099041 (E_RNA) where: Base-Base interactions energy: -150.394 where: short stacking energy: -61.452 Base-Backbone interact. energy: -0.099 local terms energy: -83.606405 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -210.538303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.538303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.538303 (E_RNA) where: Base-Base interactions energy: -130.975 where: short stacking energy: -58.326 Base-Backbone interact. energy: -0.067 local terms energy: -79.496217 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -233.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.814079 (E_RNA) where: Base-Base interactions energy: -143.530 where: short stacking energy: -72.402 Base-Backbone interact. energy: 0.155 local terms energy: -90.438827 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -26.725 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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -208.466873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.466873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.466873 (E_RNA) where: Base-Base interactions energy: -132.108 where: short stacking energy: -61.681 Base-Backbone interact. energy: -1.432 local terms energy: -74.927043 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -90.885673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.885673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.885673 (E_RNA) where: Base-Base interactions energy: -28.712 where: short stacking energy: -20.878 Base-Backbone interact. energy: -0.119 local terms energy: -62.054882 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -88.140111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.140111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.140111 (E_RNA) where: Base-Base interactions energy: -27.519 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.223 local terms energy: -60.398897 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -86.174101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.174101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.174101 (E_RNA) where: Base-Base interactions energy: -24.003 where: short stacking energy: -23.712 Base-Backbone interact. energy: -0.080 local terms energy: -62.091347 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -263.266023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.266023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.266023 (E_RNA) where: Base-Base interactions energy: -172.244 where: short stacking energy: -71.485 Base-Backbone interact. energy: -0.163 local terms energy: -90.858515 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -23.871 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: 482 Temperature: 0.950000 Total energy: -269.797934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.797934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.797934 (E_RNA) where: Base-Base interactions energy: -176.826 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.060 local terms energy: -92.911571 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -255.070532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.070532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.070532 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.671 local terms energy: -90.087698 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -232.449272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.449272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.449272 (E_RNA) where: Base-Base interactions energy: -148.323 where: short stacking energy: -65.480 Base-Backbone interact. energy: -1.128 local terms energy: -82.998222 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -214.085131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.085131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.085131 (E_RNA) where: Base-Base interactions energy: -130.621 where: short stacking energy: -60.071 Base-Backbone interact. energy: 0.386 local terms energy: -83.850549 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -218.550837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.550837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.550837 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.035 local terms energy: -85.098981 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -186.724699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.724699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.724699 (E_RNA) where: Base-Base interactions energy: -119.521 where: short stacking energy: -61.117 Base-Backbone interact. energy: 0.400 local terms energy: -67.603619 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -13.646 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -90.370033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.370033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.370033 (E_RNA) where: Base-Base interactions energy: -43.415 where: short stacking energy: -28.558 Base-Backbone interact. energy: 1.344 local terms energy: -48.299675 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -82.864278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.864278 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -11.565 Base-Backbone interact. energy: -0.163 local terms energy: -55.911141 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -81.434972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.434972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.434972 (E_RNA) where: Base-Base interactions energy: -27.174 where: short stacking energy: -27.174 Base-Backbone interact. energy: 0.317 local terms energy: -54.578495 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: 2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -267.254060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.254060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.254060 (E_RNA) where: Base-Base interactions energy: -179.569 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.642 local terms energy: -87.043666 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -262.943622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.943622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.943622 (E_RNA) where: Base-Base interactions energy: -169.654 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.253 local terms energy: -93.036514 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -25.865 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -244.734749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.734749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.734749 (E_RNA) where: Base-Base interactions energy: -161.411 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.331 local terms energy: -82.992803 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -213.542117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.542117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.542117 (E_RNA) where: Base-Base interactions energy: -129.452 where: short stacking energy: -61.854 Base-Backbone interact. energy: -0.189 local terms energy: -83.900291 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -224.542053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.542053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.542053 (E_RNA) where: Base-Base interactions energy: -134.716 where: short stacking energy: -67.730 Base-Backbone interact. energy: -1.145 local terms energy: -88.682007 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -13.801 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -193.619789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.619789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.619789 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -52.428 Base-Backbone interact. energy: -0.102 local terms energy: -78.859052 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -210.840942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.840942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.840942 (E_RNA) where: Base-Base interactions energy: -137.425 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.047 local terms energy: -73.368707 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -9.928 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -19.413 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -88.857980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.857980 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -24.868 Base-Backbone interact. energy: -0.256 local terms energy: -47.977252 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -85.683595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.683595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.683595 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -22.638 Base-Backbone interact. energy: -0.106 local terms energy: -58.695523 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -82.725098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.725098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.725098 (E_RNA) where: Base-Base interactions energy: -35.470 where: short stacking energy: -29.800 Base-Backbone interact. energy: 0.718 local terms energy: -47.973773 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -8.056 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -251.244253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.244253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.244253 (E_RNA) where: Base-Base interactions energy: -165.418 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.889 local terms energy: -84.936914 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -252.180656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.180656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.180656 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -76.639 Base-Backbone interact. energy: -0.024 local terms energy: -89.420610 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -245.467422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.467422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.467422 (E_RNA) where: Base-Base interactions energy: -157.571 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.506 local terms energy: -87.390631 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -214.103418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.103418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.103418 (E_RNA) where: Base-Base interactions energy: -130.233 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.004 local terms energy: -83.866838 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -10.789 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -222.817757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.817757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.817757 (E_RNA) where: Base-Base interactions energy: -145.327 where: short stacking energy: -69.034 Base-Backbone interact. energy: 0.123 local terms energy: -77.614040 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -184.778561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.778561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.778561 (E_RNA) where: Base-Base interactions energy: -116.944 where: short stacking energy: -63.593 Base-Backbone interact. energy: -0.064 local terms energy: -67.770973 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -211.848069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.848069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.848069 (E_RNA) where: Base-Base interactions energy: -135.477 where: short stacking energy: -62.984 Base-Backbone interact. energy: 1.173 local terms energy: -77.543869 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -13.006 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: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -94.396522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.396522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.396522 (E_RNA) where: Base-Base interactions energy: -30.796 where: short stacking energy: -30.252 Base-Backbone interact. energy: -0.218 local terms energy: -63.382737 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -94.968712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.968712 (E_RNA) where: Base-Base interactions energy: -30.043 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.257 local terms energy: -64.668632 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -7.730 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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -87.873205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.873205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.873205 (E_RNA) where: Base-Base interactions energy: -31.768 where: short stacking energy: -22.257 Base-Backbone interact. energy: 0.063 local terms energy: -56.168245 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: 0.252 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: 485 Temperature: 0.900000 Total energy: -249.823182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.823182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.823182 (E_RNA) where: Base-Base interactions energy: -157.697 where: short stacking energy: -67.462 Base-Backbone interact. energy: -1.303 local terms energy: -90.823744 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -23.436 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -247.134994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.134994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.134994 (E_RNA) where: Base-Base interactions energy: -157.619 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.035 local terms energy: -89.480901 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -238.799502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.799502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.799502 (E_RNA) where: Base-Base interactions energy: -151.640 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.168 local terms energy: -86.992087 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -239.656709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.656709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.656709 (E_RNA) where: Base-Base interactions energy: -152.472 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.002 local terms energy: -87.182327 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -203.168066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.168066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.168066 (E_RNA) where: Base-Base interactions energy: -124.685 where: short stacking energy: -60.417 Base-Backbone interact. energy: -0.608 local terms energy: -77.875111 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -15.182 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -205.059504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.059504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.059504 (E_RNA) where: Base-Base interactions energy: -122.858 where: short stacking energy: -50.502 Base-Backbone interact. energy: -0.197 local terms energy: -82.004659 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -169.864791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.864791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.864791 (E_RNA) where: Base-Base interactions energy: -104.377 where: short stacking energy: -52.697 Base-Backbone interact. energy: -0.239 local terms energy: -65.249515 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -99.520176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.520176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.520176 (E_RNA) where: Base-Base interactions energy: -29.985 where: short stacking energy: -28.418 Base-Backbone interact. energy: -0.506 local terms energy: -69.029401 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -93.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.923904 (E_RNA) where: Base-Base interactions energy: -34.459 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.341 local terms energy: -59.123879 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -79.643247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.643247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.643247 (E_RNA) where: Base-Base interactions energy: -17.915 where: short stacking energy: -17.915 Base-Backbone interact. energy: -0.243 local terms energy: -61.485453 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -263.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.386519 (E_RNA) where: Base-Base interactions energy: -172.988 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.260 local terms energy: -90.138506 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -251.190481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.190481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.190481 (E_RNA) where: Base-Base interactions energy: -173.395 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.055 local terms energy: -77.740607 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -249.046189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.046189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.046189 (E_RNA) where: Base-Base interactions energy: -162.871 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.006 local terms energy: -86.169020 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -244.836644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.836644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.836644 (E_RNA) where: Base-Base interactions energy: -159.739 where: short stacking energy: -73.698 Base-Backbone interact. energy: -0.066 local terms energy: -85.031534 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -217.846752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.846752 (E_RNA) where: Base-Base interactions energy: -137.919 where: short stacking energy: -69.644 Base-Backbone interact. energy: 1.120 local terms energy: -81.047095 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -20.191 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -209.871126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.871126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.871126 (E_RNA) where: Base-Base interactions energy: -136.829 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.012 local terms energy: -73.030515 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -193.127073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.127073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.127073 (E_RNA) where: Base-Base interactions energy: -118.232 where: short stacking energy: -54.711 Base-Backbone interact. energy: -0.589 local terms energy: -74.305487 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -92.748021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.748021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.748021 (E_RNA) where: Base-Base interactions energy: -45.661 where: short stacking energy: -38.978 Base-Backbone interact. energy: 0.118 local terms energy: -47.204777 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -84.993245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.993245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.993245 (E_RNA) where: Base-Base interactions energy: -27.489 where: short stacking energy: -24.782 Base-Backbone interact. energy: -0.035 local terms energy: -57.469463 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -85.432749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.432749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.432749 (E_RNA) where: Base-Base interactions energy: -33.984 where: short stacking energy: -31.161 Base-Backbone interact. energy: -0.139 local terms energy: -51.309619 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -1.731 tors. eta vs tors. theta energy: -1.440 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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -266.804630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.804630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.804630 (E_RNA) where: Base-Base interactions energy: -172.332 where: short stacking energy: -89.186 Base-Backbone interact. energy: 0.174 local terms energy: -94.645839 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -261.585520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.585520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.585520 (E_RNA) where: Base-Base interactions energy: -170.107 where: short stacking energy: -85.069 Base-Backbone interact. energy: 0.122 local terms energy: -91.600024 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -243.476421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.476421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.476421 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.106 local terms energy: -83.260218 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -17.131 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -210.302343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.302343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.302343 (E_RNA) where: Base-Base interactions energy: -134.549 where: short stacking energy: -68.128 Base-Backbone interact. energy: -0.202 local terms energy: -75.551523 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -240.028637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.028637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.028637 (E_RNA) where: Base-Base interactions energy: -156.862 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.091 local terms energy: -83.075262 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -204.140278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.140278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.140278 (E_RNA) where: Base-Base interactions energy: -121.448 where: short stacking energy: -57.116 Base-Backbone interact. energy: -1.156 local terms energy: -81.536440 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -190.205110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.205110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.205110 (E_RNA) where: Base-Base interactions energy: -119.933 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.392 local terms energy: -69.879939 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -12.351 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: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -99.982914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.982914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.982914 (E_RNA) where: Base-Base interactions energy: -41.445 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.077 local terms energy: -58.460169 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -2.626 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: 487 Temperature: 1.300000 Total energy: -90.603515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.603515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.603515 (E_RNA) where: Base-Base interactions energy: -29.007 where: short stacking energy: -27.861 Base-Backbone interact. energy: -0.131 local terms energy: -61.465865 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -5.872 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -92.517424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.517424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.517424 (E_RNA) where: Base-Base interactions energy: -23.689 where: short stacking energy: -23.689 Base-Backbone interact. energy: -0.186 local terms energy: -68.641703 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -3.208 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -257.979954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.979954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.979954 (E_RNA) where: Base-Base interactions energy: -171.224 where: short stacking energy: -79.702 Base-Backbone interact. energy: 0.348 local terms energy: -87.104501 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -260.841396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.841396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.841396 (E_RNA) where: Base-Base interactions energy: -162.697 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.233 local terms energy: -97.910446 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -231.012837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.012837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.012837 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -69.122 Base-Backbone interact. energy: -1.163 local terms energy: -79.246190 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -17.929 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: 488 Temperature: 1.050000 Total energy: -236.086693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.086693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.086693 (E_RNA) where: Base-Base interactions energy: -152.029 where: short stacking energy: -55.488 Base-Backbone interact. energy: -0.002 local terms energy: -84.056235 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -238.362855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.362855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.362855 (E_RNA) where: Base-Base interactions energy: -152.725 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.092 local terms energy: -85.545886 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -214.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.746272 (E_RNA) where: Base-Base interactions energy: -136.551 where: short stacking energy: -71.265 Base-Backbone interact. energy: 0.454 local terms energy: -78.649230 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -15.297 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -197.079946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.079946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.079946 (E_RNA) where: Base-Base interactions energy: -126.892 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.227 local terms energy: -69.960516 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -12.112 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -97.726201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.726201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.726201 (E_RNA) where: Base-Base interactions energy: -39.241 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.019 local terms energy: -58.466211 where: bonds (distance) C4'-P energy: -8.510 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -83.340884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.340884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.340884 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -24.607 Base-Backbone interact. energy: -0.439 local terms energy: -57.718535 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -81.208888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.208888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.208888 (E_RNA) where: Base-Base interactions energy: -30.527 where: short stacking energy: -27.168 Base-Backbone interact. energy: -0.316 local terms energy: -50.365873 where: bonds (distance) C4'-P energy: -6.538 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -275.302584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.302584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.302584 (E_RNA) where: Base-Base interactions energy: -175.225 where: short stacking energy: -86.954 Base-Backbone interact. energy: -0.158 local terms energy: -99.919799 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -29.430 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: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -250.723904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.723904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.723904 (E_RNA) where: Base-Base interactions energy: -164.789 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.035 local terms energy: -85.899865 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -225.390466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.390466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.390466 (E_RNA) where: Base-Base interactions energy: -147.971 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.047 local terms energy: -77.372503 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -240.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.812599 (E_RNA) where: Base-Base interactions energy: -160.880 where: short stacking energy: -73.552 Base-Backbone interact. energy: 0.271 local terms energy: -80.203938 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -233.061201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.061201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.061201 (E_RNA) where: Base-Base interactions energy: -147.129 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.056 local terms energy: -85.876002 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -221.926119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.926119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926119 (E_RNA) where: Base-Base interactions energy: -137.000 where: short stacking energy: -56.737 Base-Backbone interact. energy: -0.348 local terms energy: -84.578123 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -204.328132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.328132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.328132 (E_RNA) where: Base-Base interactions energy: -133.728 where: short stacking energy: -65.406 Base-Backbone interact. energy: -0.513 local terms energy: -70.087765 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -108.380070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.380070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.380070 (E_RNA) where: Base-Base interactions energy: -57.354 where: short stacking energy: -32.048 Base-Backbone interact. energy: 0.913 local terms energy: -51.938525 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 3.002 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -90.954839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.954839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.954839 (E_RNA) where: Base-Base interactions energy: -37.116 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.085 local terms energy: -53.753417 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -80.887837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.887837 (E_RNA) where: Base-Base interactions energy: -21.246 where: short stacking energy: -21.246 Base-Backbone interact. energy: -0.171 local terms energy: -59.470503 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -255.799548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.799548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.799548 (E_RNA) where: Base-Base interactions energy: -168.366 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.038 local terms energy: -87.395370 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -267.232538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.232538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.232538 (E_RNA) where: Base-Base interactions energy: -173.852 where: short stacking energy: -87.975 Base-Backbone interact. energy: 0.009 local terms energy: -93.389376 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -214.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.794992 (E_RNA) where: Base-Base interactions energy: -129.781 where: short stacking energy: -63.115 Base-Backbone interact. energy: -0.123 local terms energy: -84.891439 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -17.636 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: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -220.849353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.849353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.849353 (E_RNA) where: Base-Base interactions energy: -145.005 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.071 local terms energy: -75.773382 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -232.786416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.786416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.786416 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.264 local terms energy: -84.831822 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -191.222847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.222847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.222847 (E_RNA) where: Base-Base interactions energy: -119.072 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.197 local terms energy: -71.954351 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -199.504759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.504759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.504759 (E_RNA) where: Base-Base interactions energy: -131.018 where: short stacking energy: -59.748 Base-Backbone interact. energy: -0.105 local terms energy: -68.382002 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -99.900938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.900938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900938 (E_RNA) where: Base-Base interactions energy: -37.532 where: short stacking energy: -37.532 Base-Backbone interact. energy: 0.808 local terms energy: -63.177090 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -1.896 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -99.699967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.699967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.699967 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.168 local terms energy: -61.057793 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -12.150 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -82.995653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.995653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.995653 (E_RNA) where: Base-Base interactions energy: -23.441 where: short stacking energy: -23.441 Base-Backbone interact. energy: -0.054 local terms energy: -59.500345 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -2.312 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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -266.203701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203701 (E_RNA) where: Base-Base interactions energy: -173.305 where: short stacking energy: -79.588 Base-Backbone interact. energy: -0.717 local terms energy: -92.181589 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -14.116 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -259.295446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.295446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.295446 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -79.889 Base-Backbone interact. energy: 0.212 local terms energy: -91.782454 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -227.372755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.372755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.372755 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.248 local terms energy: -77.764192 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -224.888742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.888742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.888742 (E_RNA) where: Base-Base interactions energy: -144.885 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.063 local terms energy: -79.941331 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -239.841625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.841625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.841625 (E_RNA) where: Base-Base interactions energy: -148.091 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.351 local terms energy: -91.399335 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -24.501 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: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -197.278806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.278806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.278806 (E_RNA) where: Base-Base interactions energy: -120.282 where: short stacking energy: -54.425 Base-Backbone interact. energy: -0.746 local terms energy: -76.250091 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -20.162 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -183.967612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.967612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.967612 (E_RNA) where: Base-Base interactions energy: -104.217 where: short stacking energy: -43.059 Base-Backbone interact. energy: -0.199 local terms energy: -79.552082 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -9.449 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -98.389094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.389094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.389094 (E_RNA) where: Base-Base interactions energy: -32.940 where: short stacking energy: -32.383 Base-Backbone interact. energy: -0.193 local terms energy: -65.255935 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -104.667757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.667757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.667757 (E_RNA) where: Base-Base interactions energy: -50.956 where: short stacking energy: -23.829 Base-Backbone interact. energy: -1.159 local terms energy: -52.552153 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -83.577848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.577848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.577848 (E_RNA) where: Base-Base interactions energy: -31.949 where: short stacking energy: -15.032 Base-Backbone interact. energy: -0.182 local terms energy: -51.446666 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -10.603 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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -261.100493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.100493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.100493 (E_RNA) where: Base-Base interactions energy: -174.879 where: short stacking energy: -72.816 Base-Backbone interact. energy: -0.291 local terms energy: -85.929837 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -22.130 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -257.875930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.875930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.875930 (E_RNA) where: Base-Base interactions energy: -170.509 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.748 local terms energy: -86.618244 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -241.094862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.094862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.094862 (E_RNA) where: Base-Base interactions energy: -155.483 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.635 local terms energy: -84.977041 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -233.907657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.907657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.907657 (E_RNA) where: Base-Base interactions energy: -151.324 where: short stacking energy: -69.190 Base-Backbone interact. energy: -0.341 local terms energy: -82.242946 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.418 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -204.649011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.649011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.649011 (E_RNA) where: Base-Base interactions energy: -134.249 where: short stacking energy: -50.472 Base-Backbone interact. energy: -0.552 local terms energy: -69.847892 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -208.316653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.316653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.316653 (E_RNA) where: Base-Base interactions energy: -146.319 where: short stacking energy: -65.681 Base-Backbone interact. energy: -0.053 local terms energy: -61.944866 where: bonds (distance) C4'-P energy: -7.355 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -142.439157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.439157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.439157 (E_RNA) where: Base-Base interactions energy: -73.579 where: short stacking energy: -47.329 Base-Backbone interact. energy: -0.015 local terms energy: -68.845172 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -94.846342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.846342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.846342 (E_RNA) where: Base-Base interactions energy: -38.639 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.161 local terms energy: -56.046540 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -109.649424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.649424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.649424 (E_RNA) where: Base-Base interactions energy: -55.714 where: short stacking energy: -38.561 Base-Backbone interact. energy: 0.521 local terms energy: -54.456995 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -86.666554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.666554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.666554 (E_RNA) where: Base-Base interactions energy: -26.507 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.103 local terms energy: -60.056877 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -263.275424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.275424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.275424 (E_RNA) where: Base-Base interactions energy: -173.594 where: short stacking energy: -76.518 Base-Backbone interact. energy: -0.084 local terms energy: -89.597542 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -258.682266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.682266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.682266 (E_RNA) where: Base-Base interactions energy: -161.388 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.042 local terms energy: -97.252427 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -232.860200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.860200 (E_RNA) where: Base-Base interactions energy: -149.018 where: short stacking energy: -60.257 Base-Backbone interact. energy: 0.073 local terms energy: -83.915370 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -227.575420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.575420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.575420 (E_RNA) where: Base-Base interactions energy: -145.422 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.546 local terms energy: -81.607906 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -230.935000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.935000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.935000 (E_RNA) where: Base-Base interactions energy: -138.493 where: short stacking energy: -74.156 Base-Backbone interact. energy: 0.690 local terms energy: -93.131683 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -216.509967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.509967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.509967 (E_RNA) where: Base-Base interactions energy: -146.379 where: short stacking energy: -58.801 Base-Backbone interact. energy: -0.807 local terms energy: -69.324538 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -20.471 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: 493 Temperature: 1.200000 Total energy: -94.705237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.705237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.705237 (E_RNA) where: Base-Base interactions energy: -40.891 where: short stacking energy: -23.770 Base-Backbone interact. energy: -0.148 local terms energy: -53.665602 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -93.828528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.828528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.828528 (E_RNA) where: Base-Base interactions energy: -40.844 where: short stacking energy: -26.454 Base-Backbone interact. energy: 0.231 local terms energy: -53.215270 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -117.481880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.481880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.481880 (E_RNA) where: Base-Base interactions energy: -60.902 where: short stacking energy: -32.943 Base-Backbone interact. energy: 1.232 local terms energy: -57.811603 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -1.682 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: 493 Temperature: 1.350000 Total energy: -87.828714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.828714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.828714 (E_RNA) where: Base-Base interactions energy: -24.641 where: short stacking energy: -24.641 Base-Backbone interact. energy: -0.048 local terms energy: -63.139446 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -3.323 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -267.008018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.008018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.008018 (E_RNA) where: Base-Base interactions energy: -178.343 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.002 local terms energy: -88.662912 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -256.796735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.796735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.796735 (E_RNA) where: Base-Base interactions energy: -174.386 where: short stacking energy: -81.000 Base-Backbone interact. energy: -1.160 local terms energy: -81.250834 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -262.375430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.375430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.375430 (E_RNA) where: Base-Base interactions energy: -166.404 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.450 local terms energy: -95.520882 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -236.063446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.063446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.063446 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.061 local terms energy: -88.246247 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -233.002563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.002563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.002563 (E_RNA) where: Base-Base interactions energy: -150.824 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.141 local terms energy: -82.037469 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -230.702559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.702559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.702559 (E_RNA) where: Base-Base interactions energy: -153.182 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.282 local terms energy: -77.238578 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -115.456800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.456800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.456800 (E_RNA) where: Base-Base interactions energy: -56.608 where: short stacking energy: -26.325 Base-Backbone interact. energy: -0.492 local terms energy: -58.357589 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -105.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.562238 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -36.853 Base-Backbone interact. energy: 0.082 local terms energy: -68.392677 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -86.567827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.567827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.567827 (E_RNA) where: Base-Base interactions energy: -29.531 where: short stacking energy: -16.622 Base-Backbone interact. energy: -1.706 local terms energy: -55.330735 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -80.055930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.055930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.055930 (E_RNA) where: Base-Base interactions energy: -19.644 where: short stacking energy: -19.644 Base-Backbone interact. energy: -0.221 local terms energy: -60.191030 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -264.873129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.873129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.873129 (E_RNA) where: Base-Base interactions energy: -183.793 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.098 local terms energy: -80.982692 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -19.775 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -260.689119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.689119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.689119 (E_RNA) where: Base-Base interactions energy: -169.682 where: short stacking energy: -72.751 Base-Backbone interact. energy: 0.609 local terms energy: -91.615966 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -251.788440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.788440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.788440 (E_RNA) where: Base-Base interactions energy: -159.997 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.033 local terms energy: -91.758928 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -23.209 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -250.808028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.808028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.808028 (E_RNA) where: Base-Base interactions energy: -167.037 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.635 local terms energy: -83.136228 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -218.835240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.835240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.835240 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -62.593 Base-Backbone interact. energy: -0.032 local terms energy: -80.808801 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -208.925467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.925467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.925467 (E_RNA) where: Base-Base interactions energy: -133.524 where: short stacking energy: -57.635 Base-Backbone interact. energy: -0.291 local terms energy: -75.110390 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -13.280 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -107.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.860176 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -27.514 Base-Backbone interact. energy: -0.382 local terms energy: -53.738975 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -88.587592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.587592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.587592 (E_RNA) where: Base-Base interactions energy: -36.140 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.317 local terms energy: -52.131160 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -91.679854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.679854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.679854 (E_RNA) where: Base-Base interactions energy: -32.480 where: short stacking energy: -26.083 Base-Backbone interact. energy: -0.509 local terms energy: -58.691213 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -86.382063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.382063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.382063 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -35.575 Base-Backbone interact. energy: -0.624 local terms energy: -50.183336 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -251.299886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.299886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.299886 (E_RNA) where: Base-Base interactions energy: -161.948 where: short stacking energy: -73.311 Base-Backbone interact. energy: -0.095 local terms energy: -89.256892 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -21.080 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -260.934160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.934160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.934160 (E_RNA) where: Base-Base interactions energy: -164.687 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.012 local terms energy: -96.234766 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -249.758063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.758063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.758063 (E_RNA) where: Base-Base interactions energy: -159.917 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.053 local terms energy: -89.787517 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -238.418867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.418867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418867 (E_RNA) where: Base-Base interactions energy: -148.086 where: short stacking energy: -68.651 Base-Backbone interact. energy: -0.043 local terms energy: -90.289671 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -245.916451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.916451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.916451 (E_RNA) where: Base-Base interactions energy: -156.578 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.583 local terms energy: -88.755143 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -215.747047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.747047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.747047 (E_RNA) where: Base-Base interactions energy: -134.997 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.129 local terms energy: -80.620863 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -21.755 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: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -100.125179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.125179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.125179 (E_RNA) where: Base-Base interactions energy: -39.605 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.164 local terms energy: -60.355406 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -90.103304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.103304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.103304 (E_RNA) where: Base-Base interactions energy: -38.183 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.062 local terms energy: -51.857787 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -99.054592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.054592 (E_RNA) where: Base-Base interactions energy: -41.276 where: short stacking energy: -21.178 Base-Backbone interact. energy: -0.316 local terms energy: -57.462553 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -93.350381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.350381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.350381 (E_RNA) where: Base-Base interactions energy: -36.496 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.182 local terms energy: -56.672123 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -260.078297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.078297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.078297 (E_RNA) where: Base-Base interactions energy: -166.457 where: short stacking energy: -88.007 Base-Backbone interact. energy: 0.105 local terms energy: -93.725917 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -259.233060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.233060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.233060 (E_RNA) where: Base-Base interactions energy: -167.041 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.716 local terms energy: -91.475357 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -23.710 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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -230.040205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.040205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.040205 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -72.161 Base-Backbone interact. energy: -0.088 local terms energy: -76.842210 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -19.968 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: 497 Temperature: 1.050000 Total energy: -243.072454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.072454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.072454 (E_RNA) where: Base-Base interactions energy: -161.248 where: short stacking energy: -77.860 Base-Backbone interact. energy: -0.041 local terms energy: -81.782938 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -241.785959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.785959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.785959 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.226 local terms energy: -79.104785 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -205.875265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.875265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.875265 (E_RNA) where: Base-Base interactions energy: -142.737 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.351 local terms energy: -62.787805 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -9.968 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -99.524864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524864 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -32.212 Base-Backbone interact. energy: 0.000 local terms energy: -63.271250 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -114.948214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.948214 (E_RNA) where: Base-Base interactions energy: -57.428 where: short stacking energy: -32.970 Base-Backbone interact. energy: -0.473 local terms energy: -57.047196 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -4.560 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: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -96.099911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.099911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.099911 (E_RNA) where: Base-Base interactions energy: -41.214 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.142 local terms energy: -54.744807 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -78.673925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.673925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.673925 (E_RNA) where: Base-Base interactions energy: -25.231 where: short stacking energy: -25.231 Base-Backbone interact. energy: -0.062 local terms energy: -53.380132 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -255.437029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.437029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.437029 (E_RNA) where: Base-Base interactions energy: -170.696 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.087 local terms energy: -84.653710 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -257.372889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.372889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.372889 (E_RNA) where: Base-Base interactions energy: -166.271 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.004 local terms energy: -91.097374 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -246.829078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.829078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.829078 (E_RNA) where: Base-Base interactions energy: -157.050 where: short stacking energy: -74.977 Base-Backbone interact. energy: -1.178 local terms energy: -88.600863 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -223.999285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.999285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.999285 (E_RNA) where: Base-Base interactions energy: -149.591 where: short stacking energy: -64.052 Base-Backbone interact. energy: -0.367 local terms energy: -74.041175 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -12.551 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: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -236.785304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.785304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.785304 (E_RNA) where: Base-Base interactions energy: -156.455 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.087 local terms energy: -80.243532 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -208.407179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.407179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.407179 (E_RNA) where: Base-Base interactions energy: -130.595 where: short stacking energy: -55.360 Base-Backbone interact. energy: -0.228 local terms energy: -77.583631 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -99.499114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.499114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.499114 (E_RNA) where: Base-Base interactions energy: -36.489 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.129 local terms energy: -62.880743 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -104.162858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.162858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.162858 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -22.325 Base-Backbone interact. energy: 0.509 local terms energy: -54.676912 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -81.329547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.329547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.329547 (E_RNA) where: Base-Base interactions energy: -27.863 where: short stacking energy: -24.202 Base-Backbone interact. energy: 1.065 local terms energy: -54.532063 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: 2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -78.030811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.030811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.030811 (E_RNA) where: Base-Base interactions energy: -28.578 where: short stacking energy: -16.898 Base-Backbone interact. energy: -0.146 local terms energy: -49.306053 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: 2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -270.352988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.352988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.352988 (E_RNA) where: Base-Base interactions energy: -174.766 where: short stacking energy: -74.512 Base-Backbone interact. energy: -0.659 local terms energy: -94.928611 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -266.903056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.903056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903056 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -83.553 Base-Backbone interact. energy: -0.000 local terms energy: -92.623436 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -251.137099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.137099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.137099 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.038 local terms energy: -92.096477 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -246.014523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.014523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.014523 (E_RNA) where: Base-Base interactions energy: -158.960 where: short stacking energy: -70.306 Base-Backbone interact. energy: 1.071 local terms energy: -88.125237 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -211.967493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.967493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.967493 (E_RNA) where: Base-Base interactions energy: -136.434 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.478 local terms energy: -75.056356 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -15.290 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: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -217.226330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.226330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.226330 (E_RNA) where: Base-Base interactions energy: -136.994 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.252 local terms energy: -79.980450 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -120.806491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.806491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.806491 (E_RNA) where: Base-Base interactions energy: -62.972 where: short stacking energy: -37.032 Base-Backbone interact. energy: -0.086 local terms energy: -57.748361 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -96.143104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.143104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.143104 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -30.175 Base-Backbone interact. energy: -0.313 local terms energy: -65.655491 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -4.337 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -89.739266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.739266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.739266 (E_RNA) where: Base-Base interactions energy: -35.845 where: short stacking energy: -24.985 Base-Backbone interact. energy: -0.263 local terms energy: -53.630895 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -1.825 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -87.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.422316 (E_RNA) where: Base-Base interactions energy: -31.812 where: short stacking energy: -28.708 Base-Backbone interact. energy: 1.128 local terms energy: -56.738913 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -262.360060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.360060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.360060 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -79.304 Base-Backbone interact. energy: -0.001 local terms energy: -96.854046 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -251.230393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.230393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.230393 (E_RNA) where: Base-Base interactions energy: -171.265 where: short stacking energy: -70.281 Base-Backbone interact. energy: 0.020 local terms energy: -79.985236 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -248.885846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.885846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.885846 (E_RNA) where: Base-Base interactions energy: -168.987 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.505 local terms energy: -79.393202 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -242.487197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.487197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.487197 (E_RNA) where: Base-Base interactions energy: -167.637 where: short stacking energy: -76.084 Base-Backbone interact. energy: 0.737 local terms energy: -75.587529 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -206.333331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.333331 (E_RNA) where: Base-Base interactions energy: -129.632 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.218 local terms energy: -76.482958 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.847 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: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -206.756060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.756060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.756060 (E_RNA) where: Base-Base interactions energy: -129.199 where: short stacking energy: -63.134 Base-Backbone interact. energy: 1.545 local terms energy: -79.102482 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.219 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -135.308584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.308584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.308584 (E_RNA) where: Base-Base interactions energy: -65.097 where: short stacking energy: -44.669 Base-Backbone interact. energy: 1.910 local terms energy: -72.121681 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -9.332 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: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -89.308188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.308188 (E_RNA) where: Base-Base interactions energy: -29.921 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.033 local terms energy: -59.353952 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -90.413599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.413599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.413599 (E_RNA) where: Base-Base interactions energy: -34.889 where: short stacking energy: -34.889 Base-Backbone interact. energy: -0.457 local terms energy: -55.067728 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -89.829999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.829999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.829999 (E_RNA) where: Base-Base interactions energy: -32.508 where: short stacking energy: -28.159 Base-Backbone interact. energy: -0.129 local terms energy: -57.193296 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -265.995189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.995189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.995189 (E_RNA) where: Base-Base interactions energy: -179.903 where: short stacking energy: -91.287 Base-Backbone interact. energy: 0.173 local terms energy: -86.265184 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -249.501742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.501742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.501742 (E_RNA) where: Base-Base interactions energy: -164.038 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.007 local terms energy: -85.456447 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -249.680995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680995 (E_RNA) where: Base-Base interactions energy: -165.651 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.248 local terms energy: -83.781559 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -252.214249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.214249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.214249 (E_RNA) where: Base-Base interactions energy: -158.629 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.019 local terms energy: -93.565387 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -203.532752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.532752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.532752 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -58.178 Base-Backbone interact. energy: -0.727 local terms energy: -80.156397 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -198.495696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.495696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.495696 (E_RNA) where: Base-Base interactions energy: -130.417 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.002 local terms energy: -68.076409 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -114.265838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.265838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.265838 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -39.197 Base-Backbone interact. energy: -0.104 local terms energy: -67.053658 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -8.802 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: 501 Temperature: 1.250000 Total energy: -90.243760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.243760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.243760 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -35.330 Base-Backbone interact. energy: 0.117 local terms energy: -54.144375 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -5.847 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: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -101.720904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.720904 (E_RNA) where: Base-Base interactions energy: -38.749 where: short stacking energy: -24.434 Base-Backbone interact. energy: -0.241 local terms energy: -62.731274 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -81.266345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.266345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.266345 (E_RNA) where: Base-Base interactions energy: -23.608 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.814 local terms energy: -56.843806 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -1.064 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24733171 moves confirmed later: 29820257 all moves confirmed: 54553428 percent of confirmed moves: 6.819178 current total energy: -225.461946 recalc. total energy: -225.461946 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 27747168 moves confirmed later: 33918474 all moves confirmed: 61665642 percent of confirmed moves: 7.708205 current total energy: -214.166904 recalc. total energy: -214.166904 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 18791078 moves confirmed later: 21864738 all moves confirmed: 40655816 percent of confirmed moves: 5.081977 current total energy: -228.528527 recalc. total energy: -228.528527 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 23457812 moves confirmed later: 28113077 all moves confirmed: 51570889 percent of confirmed moves: 6.446361 current total energy: -168.029247 recalc. total energy: -168.029247 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15401248 moves confirmed later: 17263745 all moves confirmed: 32664993 percent of confirmed moves: 4.083124 current total energy: -164.943974 recalc. total energy: -164.943974 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16331262 moves confirmed later: 18579197 all moves confirmed: 34910459 percent of confirmed moves: 4.363807 current total energy: -167.760273 recalc. total energy: -167.760273 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 21654937 moves confirmed later: 25668809 all moves confirmed: 47323746 percent of confirmed moves: 5.915468 current total energy: -83.874697 recalc. total energy: -83.874697 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 30615506 moves confirmed later: 37742329 all moves confirmed: 68357835 percent of confirmed moves: 8.544729 current total energy: -47.080444 recalc. total energy: -47.080444 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 25053517 moves confirmed later: 30224914 all moves confirmed: 55278431 percent of confirmed moves: 6.909804 current total energy: -61.988027 recalc. total energy: -61.988027 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 22935454 moves confirmed later: 27456805 all moves confirmed: 50392259 percent of confirmed moves: 6.299032 current total energy: -23.160404 recalc. total energy: -23.160404 out arg RESULTS//1/test-45831975_01 Time of doing 8000000 iterations: 2987.066 seconds