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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/P53TG1_HuR-71e7488a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P53TG1_HuR-71e7488a/inputs/seq.fa: 1 curr_seq: _CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUGUCUCCAGUGGGCGUCUUGGGCCCCGGCUCUAUUCUGGGCUGCGGGCCUGGGAAGGGCUCGCCGGG 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -283.392375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392375 (E_RNA) where: Base-Base interactions energy: -10.646 where: short stacking energy: -10.646 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -500.910909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.910909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910909 (E_RNA) where: Base-Base interactions energy: -284.609 where: short stacking energy: -180.217 Base-Backbone interact. energy: -0.694 local terms energy: -215.607979 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -41.218 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -399.648663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.648663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.648663 (E_RNA) where: Base-Base interactions energy: -191.655 where: short stacking energy: -191.391 Base-Backbone interact. energy: -0.196 local terms energy: -207.797615 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -354.368742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.368742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.368742 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.227 local terms energy: -196.954323 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -346.637372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.637372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.637372 (E_RNA) where: Base-Base interactions energy: -153.743 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.025 local terms energy: -192.869069 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -330.969700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.969700 (E_RNA) where: Base-Base interactions energy: -166.201 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.335 local terms energy: -164.434011 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -375.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.708458 (E_RNA) where: Base-Base interactions energy: -206.528 where: short stacking energy: -104.466 Base-Backbone interact. energy: 0.370 local terms energy: -169.549939 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -282.245450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.245450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.245450 (E_RNA) where: Base-Base interactions energy: -13.579 where: short stacking energy: -13.579 Base-Backbone interact. energy: -0.000 local terms energy: -268.666831 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -282.243389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.243389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.243389 (E_RNA) where: Base-Base interactions energy: -13.576 where: short stacking energy: -13.576 Base-Backbone interact. energy: -0.000 local terms energy: -268.666831 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -282.241231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.241231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.241231 (E_RNA) where: Base-Base interactions energy: -13.574 where: short stacking energy: -13.574 Base-Backbone interact. energy: -0.000 local terms energy: -268.666831 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -282.078490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.078490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078490 (E_RNA) where: Base-Base interactions energy: -13.572 where: short stacking energy: -13.572 Base-Backbone interact. energy: -0.000 local terms energy: -268.506327 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -555.325491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.325491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325491 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -207.361 Base-Backbone interact. energy: -0.380 local terms energy: -220.999071 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -408.150220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.150220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.150220 (E_RNA) where: Base-Base interactions energy: -217.368 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.332 local terms energy: -190.450227 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -35.079 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -429.661465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.661465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.661465 (E_RNA) where: Base-Base interactions energy: -229.872 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.261 local terms energy: -199.528709 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -418.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.199354 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.617 local terms energy: -185.599168 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -27.523 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -365.223306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.223306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.223306 (E_RNA) where: Base-Base interactions energy: -194.745 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.113 local terms energy: -170.591140 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -502.111108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.111108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.111108 (E_RNA) where: Base-Base interactions energy: -321.481 where: short stacking energy: -155.962 Base-Backbone interact. energy: -1.077 local terms energy: -179.552638 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -310.655780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.655780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.655780 (E_RNA) where: Base-Base interactions energy: -157.336 where: short stacking energy: -98.164 Base-Backbone interact. energy: -1.143 local terms energy: -152.177402 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -14.644 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -281.418150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.418150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.418150 (E_RNA) where: Base-Base interactions energy: -127.859 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.465 local terms energy: -153.093925 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -23.016 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -230.346448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.346448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.346448 (E_RNA) where: Base-Base interactions energy: -91.834 where: short stacking energy: -79.317 Base-Backbone interact. energy: -0.715 local terms energy: -137.797356 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -8.578 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -208.047284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.047284 (E_RNA) where: Base-Base interactions energy: -99.509 where: short stacking energy: -90.854 Base-Backbone interact. energy: 3.738 local terms energy: -112.276716 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -581.276433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.276433 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -197.917 Base-Backbone interact. energy: -0.240 local terms energy: -204.895811 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -407.497998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.497998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.497998 (E_RNA) where: Base-Base interactions energy: -223.751 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.840 local terms energy: -182.906644 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -27.809 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -508.816329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.816329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.816329 (E_RNA) where: Base-Base interactions energy: -315.769 where: short stacking energy: -157.068 Base-Backbone interact. energy: -1.593 local terms energy: -191.454125 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -498.529710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.529710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529710 (E_RNA) where: Base-Base interactions energy: -305.761 where: short stacking energy: -175.685 Base-Backbone interact. energy: -1.062 local terms energy: -191.706171 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -548.686711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686711 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.377 local terms energy: -185.848329 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -415.597921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.597921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.597921 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -135.396 Base-Backbone interact. energy: 0.553 local terms energy: -168.064550 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -14.699 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -295.101508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.101508 (E_RNA) where: Base-Base interactions energy: -147.415 where: short stacking energy: -117.471 Base-Backbone interact. energy: -1.538 local terms energy: -146.148014 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -14.552 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -267.976755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.976755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.976755 (E_RNA) where: Base-Base interactions energy: -128.911 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.300 local terms energy: -138.765906 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -250.539347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.539347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539347 (E_RNA) where: Base-Base interactions energy: -99.560 where: short stacking energy: -75.113 Base-Backbone interact. energy: -1.007 local terms energy: -149.972463 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -243.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.934567 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.499 local terms energy: -134.721531 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -1.239 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -619.239745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.239745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.239745 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -208.011 Base-Backbone interact. energy: -1.293 local terms energy: -225.084010 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -568.048278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.048278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048278 (E_RNA) where: Base-Base interactions energy: -354.181 where: short stacking energy: -180.921 Base-Backbone interact. energy: -3.223 local terms energy: -210.643685 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -442.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.687213 (E_RNA) where: Base-Base interactions energy: -221.861 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.597 local terms energy: -220.229647 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -596.864095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864095 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -192.884 Base-Backbone interact. energy: -0.144 local terms energy: -208.290958 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -469.314284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.314284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314284 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.928 local terms energy: -193.427021 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -502.033037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.033037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.033037 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -138.872 Base-Backbone interact. energy: 0.116 local terms energy: -182.219068 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -22.336 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: 5 Temperature: 1.200000 Total energy: -305.129845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.129845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.129845 (E_RNA) where: Base-Base interactions energy: -140.066 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.459 local terms energy: -164.605646 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.048 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -319.287014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.287014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.287014 (E_RNA) where: Base-Base interactions energy: -177.191 where: short stacking energy: -110.735 Base-Backbone interact. energy: -1.168 local terms energy: -140.928573 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -332.695973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.695973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.695973 (E_RNA) where: Base-Base interactions energy: -195.869 where: short stacking energy: -110.663 Base-Backbone interact. energy: 1.097 local terms energy: -137.923901 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -231.507245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.507245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.507245 (E_RNA) where: Base-Base interactions energy: -116.429 where: short stacking energy: -95.578 Base-Backbone interact. energy: -1.717 local terms energy: -113.360989 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.940 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -655.842582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.842582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.842582 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -212.337 Base-Backbone interact. energy: 1.679 local terms energy: -224.054670 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -51.335 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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -592.031178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031178 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -166.953 Base-Backbone interact. energy: -3.176 local terms energy: -207.174606 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -642.768117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.768117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.768117 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -206.927 Base-Backbone interact. energy: -1.199 local terms energy: -204.742648 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -481.558333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.558333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.558333 (E_RNA) where: Base-Base interactions energy: -275.147 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.860 local terms energy: -205.551711 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -489.184825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.184825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184825 (E_RNA) where: Base-Base interactions energy: -310.846 where: short stacking energy: -147.809 Base-Backbone interact. energy: -1.274 local terms energy: -177.064810 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -523.936237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936237 (E_RNA) where: Base-Base interactions energy: -343.700 where: short stacking energy: -160.570 Base-Backbone interact. energy: -1.245 local terms energy: -178.991030 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -480.903129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903129 (E_RNA) where: Base-Base interactions energy: -314.306 where: short stacking energy: -141.935 Base-Backbone interact. energy: -0.726 local terms energy: -165.870577 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.308 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -384.411296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.411296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.411296 (E_RNA) where: Base-Base interactions energy: -226.434 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.861 local terms energy: -157.116757 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -25.346 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -337.307816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.307816 (E_RNA) where: Base-Base interactions energy: -183.070 where: short stacking energy: -83.347 Base-Backbone interact. energy: 1.570 local terms energy: -155.807519 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.482 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -251.701795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.701795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.701795 (E_RNA) where: Base-Base interactions energy: -100.686 where: short stacking energy: -54.371 Base-Backbone interact. energy: 0.439 local terms energy: -151.454920 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: 4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -689.063081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.063081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.063081 (E_RNA) where: Base-Base interactions energy: -462.891 where: short stacking energy: -211.305 Base-Backbone interact. energy: 0.017 local terms energy: -226.189147 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -677.930715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.930715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.930715 (E_RNA) where: Base-Base interactions energy: -462.737 where: short stacking energy: -210.695 Base-Backbone interact. energy: -0.266 local terms energy: -214.927477 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -601.532127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532127 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -193.342 Base-Backbone interact. energy: -0.844 local terms energy: -185.517226 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -42.150 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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -578.158280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158280 (E_RNA) where: Base-Base interactions energy: -365.978 where: short stacking energy: -193.123 Base-Backbone interact. energy: -0.437 local terms energy: -211.743529 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.748 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -467.040916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.040916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.040916 (E_RNA) where: Base-Base interactions energy: -270.015 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.675 local terms energy: -196.350874 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -542.773008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.773008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773008 (E_RNA) where: Base-Base interactions energy: -358.545 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.183 local terms energy: -184.044165 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -564.540840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540840 (E_RNA) where: Base-Base interactions energy: -354.678 where: short stacking energy: -163.019 Base-Backbone interact. energy: -2.124 local terms energy: -207.739026 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -404.083500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.083500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.083500 (E_RNA) where: Base-Base interactions energy: -231.570 where: short stacking energy: -126.272 Base-Backbone interact. energy: 1.062 local terms energy: -173.575301 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -353.706274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.706274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.706274 (E_RNA) where: Base-Base interactions energy: -215.538 where: short stacking energy: -126.720 Base-Backbone interact. energy: -1.175 local terms energy: -136.992992 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -221.987625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.987625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.987625 (E_RNA) where: Base-Base interactions energy: -107.662 where: short stacking energy: -64.348 Base-Backbone interact. energy: 0.815 local terms energy: -115.140634 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -13.378 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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -720.894270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.894270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.894270 (E_RNA) where: Base-Base interactions energy: -487.738 where: short stacking energy: -202.522 Base-Backbone interact. energy: -2.770 local terms energy: -230.385806 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -697.916372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.916372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.916372 (E_RNA) where: Base-Base interactions energy: -482.272 where: short stacking energy: -206.113 Base-Backbone interact. energy: -0.410 local terms energy: -215.235281 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -607.794119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.794119 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -197.042 Base-Backbone interact. energy: 2.103 local terms energy: -196.837196 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -607.355281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355281 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -192.019 Base-Backbone interact. energy: -0.685 local terms energy: -210.102571 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -567.040681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040681 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -154.769 Base-Backbone interact. energy: 1.853 local terms energy: -197.684325 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -436.637739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.637739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.637739 (E_RNA) where: Base-Base interactions energy: -281.585 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.468 local terms energy: -154.584915 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -567.780784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780784 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.356 local terms energy: -198.409628 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -35.071 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -414.002323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.002323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.002323 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -139.880 Base-Backbone interact. energy: 0.255 local terms energy: -161.549955 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -419.583285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.583285 (E_RNA) where: Base-Base interactions energy: -264.992 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.962 local terms energy: -153.629566 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -26.878 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -269.362883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.362883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.362883 (E_RNA) where: Base-Base interactions energy: -142.761 where: short stacking energy: -74.429 Base-Backbone interact. energy: 3.003 local terms energy: -129.605618 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -732.036194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.036194 (E_RNA) where: Base-Base interactions energy: -500.835 where: short stacking energy: -219.593 Base-Backbone interact. energy: -0.315 local terms energy: -230.886201 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -52.556 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -699.132344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.132344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.132344 (E_RNA) where: Base-Base interactions energy: -475.607 where: short stacking energy: -207.552 Base-Backbone interact. energy: -2.222 local terms energy: -221.303197 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -590.885518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885518 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -190.135 Base-Backbone interact. energy: -1.466 local terms energy: -193.914722 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -41.701 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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -655.237304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.237304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.237304 (E_RNA) where: Base-Base interactions energy: -453.416 where: short stacking energy: -206.022 Base-Backbone interact. energy: -0.786 local terms energy: -201.034636 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -41.526 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -561.414639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414639 (E_RNA) where: Base-Base interactions energy: -370.024 where: short stacking energy: -166.612 Base-Backbone interact. energy: 0.242 local terms energy: -191.632423 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -586.956799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.956799 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -188.896 Base-Backbone interact. energy: -0.349 local terms energy: -177.923876 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -439.161501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.161501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.161501 (E_RNA) where: Base-Base interactions energy: -283.068 where: short stacking energy: -136.553 Base-Backbone interact. energy: -1.226 local terms energy: -154.867145 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -10.902 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -436.165015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.165015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.165015 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.443 local terms energy: -176.303289 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -31.079 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -383.611946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.611946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.611946 (E_RNA) where: Base-Base interactions energy: -224.375 where: short stacking energy: -105.030 Base-Backbone interact. energy: -1.825 local terms energy: -157.412644 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -254.084900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.084900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.084900 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -80.601 Base-Backbone interact. energy: 0.436 local terms energy: -121.040882 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -735.208657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.208657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.208657 (E_RNA) where: Base-Base interactions energy: -510.462 where: short stacking energy: -208.900 Base-Backbone interact. energy: -0.873 local terms energy: -223.874220 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -746.979821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.979821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.979821 (E_RNA) where: Base-Base interactions energy: -515.663 where: short stacking energy: -226.194 Base-Backbone interact. energy: -0.463 local terms energy: -230.853673 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -685.556620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.556620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.556620 (E_RNA) where: Base-Base interactions energy: -478.133 where: short stacking energy: -229.748 Base-Backbone interact. energy: -2.028 local terms energy: -205.395973 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -566.203875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.203875 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -177.437 Base-Backbone interact. energy: -1.703 local terms energy: -204.615352 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -34.841 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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -583.873244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873244 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.909 local terms energy: -192.714106 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -566.404107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404107 (E_RNA) where: Base-Base interactions energy: -366.639 where: short stacking energy: -183.463 Base-Backbone interact. energy: -0.423 local terms energy: -199.342670 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -509.300967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.300967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.300967 (E_RNA) where: Base-Base interactions energy: -324.965 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.007 local terms energy: -184.328689 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -446.372746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.372746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.372746 (E_RNA) where: Base-Base interactions energy: -285.903 where: short stacking energy: -134.289 Base-Backbone interact. energy: 1.350 local terms energy: -161.819853 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -435.768015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.768015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.768015 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.575 local terms energy: -158.464881 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -26.860 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -248.547702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.547702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.547702 (E_RNA) where: Base-Base interactions energy: -112.776 where: short stacking energy: -73.913 Base-Backbone interact. energy: -0.295 local terms energy: -135.476185 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.177 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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -738.378349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.378349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.378349 (E_RNA) where: Base-Base interactions energy: -525.858 where: short stacking energy: -214.441 Base-Backbone interact. energy: 0.014 local terms energy: -212.533812 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -742.203191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.203191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.203191 (E_RNA) where: Base-Base interactions energy: -506.427 where: short stacking energy: -224.400 Base-Backbone interact. energy: -1.268 local terms energy: -234.508736 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -703.589459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.589459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.589459 (E_RNA) where: Base-Base interactions energy: -498.747 where: short stacking energy: -216.198 Base-Backbone interact. energy: -0.291 local terms energy: -204.550598 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -635.916512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.916512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.916512 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.719 local terms energy: -212.643206 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -556.981616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981616 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -172.693 Base-Backbone interact. energy: -1.790 local terms energy: -197.110925 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -41.807 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: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -560.047758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047758 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.486 local terms energy: -179.790642 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -514.910412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910412 (E_RNA) where: Base-Base interactions energy: -333.466 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.950 local terms energy: -180.493749 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -30.504 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: 11 Temperature: 1.250000 Total energy: -456.876258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.876258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.876258 (E_RNA) where: Base-Base interactions energy: -296.197 where: short stacking energy: -141.571 Base-Backbone interact. energy: 0.176 local terms energy: -160.855411 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -445.332556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.332556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332556 (E_RNA) where: Base-Base interactions energy: -290.224 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.685 local terms energy: -154.423341 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -243.587971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.587971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.587971 (E_RNA) where: Base-Base interactions energy: -99.500 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.858 local terms energy: -143.229964 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -738.868301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.868301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.868301 (E_RNA) where: Base-Base interactions energy: -512.012 where: short stacking energy: -210.887 Base-Backbone interact. energy: -1.830 local terms energy: -225.026859 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -710.980010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.980010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.980010 (E_RNA) where: Base-Base interactions energy: -494.305 where: short stacking energy: -213.838 Base-Backbone interact. energy: 0.383 local terms energy: -217.057921 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -55.758 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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -692.829637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.829637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.829637 (E_RNA) where: Base-Base interactions energy: -472.843 where: short stacking energy: -206.789 Base-Backbone interact. energy: -1.198 local terms energy: -218.788503 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -659.486838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.486838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.486838 (E_RNA) where: Base-Base interactions energy: -454.367 where: short stacking energy: -194.370 Base-Backbone interact. energy: -2.614 local terms energy: -202.505652 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -595.421825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.421825 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -176.585 Base-Backbone interact. energy: 1.601 local terms energy: -185.900960 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -529.774850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774850 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -148.109 Base-Backbone interact. energy: -1.754 local terms energy: -184.432924 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -28.908 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: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -463.878255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878255 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.995 local terms energy: -166.414325 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -381.814095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.814095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.814095 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.402 local terms energy: -140.760465 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -9.183 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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -431.433396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.433396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.433396 (E_RNA) where: Base-Base interactions energy: -268.230 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.351 local terms energy: -162.853293 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -271.619586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.619586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.619586 (E_RNA) where: Base-Base interactions energy: -159.037 where: short stacking energy: -98.084 Base-Backbone interact. energy: 2.253 local terms energy: -114.835501 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -19.453 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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -754.260716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.260716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.260716 (E_RNA) where: Base-Base interactions energy: -536.232 where: short stacking energy: -219.827 Base-Backbone interact. energy: -2.696 local terms energy: -215.332680 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -699.346562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.346562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.346562 (E_RNA) where: Base-Base interactions energy: -492.444 where: short stacking energy: -214.494 Base-Backbone interact. energy: -3.150 local terms energy: -203.752470 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -690.928659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.928659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.928659 (E_RNA) where: Base-Base interactions energy: -472.404 where: short stacking energy: -222.316 Base-Backbone interact. energy: -0.833 local terms energy: -217.691840 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -61.793 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -654.010624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.010624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.010624 (E_RNA) where: Base-Base interactions energy: -453.820 where: short stacking energy: -197.032 Base-Backbone interact. energy: -0.714 local terms energy: -199.475957 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -627.242938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.242938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.242938 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -205.065 Base-Backbone interact. energy: 0.588 local terms energy: -190.913789 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -562.118956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118956 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -157.461 Base-Backbone interact. energy: 1.620 local terms energy: -175.395229 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -540.979784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.979784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.979784 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.575 local terms energy: -188.115806 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -35.939 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -425.844040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.844040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.844040 (E_RNA) where: Base-Base interactions energy: -256.540 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.927 local terms energy: -168.376978 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -361.993232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.993232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.993232 (E_RNA) where: Base-Base interactions energy: -200.171 where: short stacking energy: -114.742 Base-Backbone interact. energy: -2.010 local terms energy: -159.812451 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -30.318 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -226.074986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.074986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.074986 (E_RNA) where: Base-Base interactions energy: -100.080 where: short stacking energy: -76.225 Base-Backbone interact. energy: -0.662 local terms energy: -125.333108 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -748.176374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.176374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.176374 (E_RNA) where: Base-Base interactions energy: -530.021 where: short stacking energy: -214.647 Base-Backbone interact. energy: -2.091 local terms energy: -216.063634 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -739.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.176077 (E_RNA) where: Base-Base interactions energy: -518.000 where: short stacking energy: -226.798 Base-Backbone interact. energy: -2.135 local terms energy: -219.040756 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -713.145216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.145216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.145216 (E_RNA) where: Base-Base interactions energy: -494.638 where: short stacking energy: -209.656 Base-Backbone interact. energy: -1.561 local terms energy: -216.945990 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -697.315891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.315891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.315891 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -215.530 Base-Backbone interact. energy: 0.281 local terms energy: -227.295905 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -602.153788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153788 (E_RNA) where: Base-Base interactions energy: -418.821 where: short stacking energy: -194.156 Base-Backbone interact. energy: -0.827 local terms energy: -182.505618 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -41.225 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -592.598287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598287 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.826 local terms energy: -173.681805 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -438.337740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.337740 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -135.964 Base-Backbone interact. energy: 0.334 local terms energy: -171.479546 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -21.583 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -503.645134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.645134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645134 (E_RNA) where: Base-Base interactions energy: -342.207 where: short stacking energy: -154.177 Base-Backbone interact. energy: -1.311 local terms energy: -160.126688 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -330.570739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.570739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.570739 (E_RNA) where: Base-Base interactions energy: -194.880 where: short stacking energy: -107.387 Base-Backbone interact. energy: 1.432 local terms energy: -137.122551 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -11.461 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -218.334513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.334513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.334513 (E_RNA) where: Base-Base interactions energy: -77.638 where: short stacking energy: -72.205 Base-Backbone interact. energy: 6.075 local terms energy: -146.771531 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: 2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -750.556171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.556171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.556171 (E_RNA) where: Base-Base interactions energy: -548.333 where: short stacking energy: -217.317 Base-Backbone interact. energy: -1.633 local terms energy: -200.590706 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -733.810331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.810331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.810331 (E_RNA) where: Base-Base interactions energy: -515.696 where: short stacking energy: -214.641 Base-Backbone interact. energy: -1.721 local terms energy: -216.393918 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -51.247 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -667.849026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.849026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.849026 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -190.088 Base-Backbone interact. energy: -0.936 local terms energy: -228.117862 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -691.944389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.944389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.944389 (E_RNA) where: Base-Base interactions energy: -464.548 where: short stacking energy: -219.954 Base-Backbone interact. energy: -0.643 local terms energy: -226.753864 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -62.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -613.496430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.496430 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -181.112 Base-Backbone interact. energy: -1.752 local terms energy: -190.633985 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -572.551021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551021 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.962 local terms energy: -189.940973 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -509.798621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.798621 (E_RNA) where: Base-Base interactions energy: -329.279 where: short stacking energy: -144.966 Base-Backbone interact. energy: -1.814 local terms energy: -178.705602 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -434.652534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.652534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.652534 (E_RNA) where: Base-Base interactions energy: -276.972 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.537 local terms energy: -157.143563 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -367.603927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.603927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603927 (E_RNA) where: Base-Base interactions energy: -210.228 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.225 local terms energy: -157.151539 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -22.827 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -221.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.895080 (E_RNA) where: Base-Base interactions energy: -103.357 where: short stacking energy: -66.230 Base-Backbone interact. energy: -1.283 local terms energy: -117.254721 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -16.661 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -746.896502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.896502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.896502 (E_RNA) where: Base-Base interactions energy: -541.345 where: short stacking energy: -215.957 Base-Backbone interact. energy: -0.842 local terms energy: -204.709559 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -714.801375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.801375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.801375 (E_RNA) where: Base-Base interactions energy: -479.183 where: short stacking energy: -202.265 Base-Backbone interact. energy: -0.794 local terms energy: -234.824379 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -739.313743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.313743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.313743 (E_RNA) where: Base-Base interactions energy: -506.314 where: short stacking energy: -230.178 Base-Backbone interact. energy: -1.352 local terms energy: -231.647851 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -65.003 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -670.131267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.131267 (E_RNA) where: Base-Base interactions energy: -483.021 where: short stacking energy: -203.655 Base-Backbone interact. energy: 0.602 local terms energy: -187.712711 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -624.217239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.217239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.217239 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -202.791 Base-Backbone interact. energy: -1.564 local terms energy: -188.711596 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -589.969421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969421 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -169.292 Base-Backbone interact. energy: -2.370 local terms energy: -182.797223 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -545.923004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.923004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.923004 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -155.392 Base-Backbone interact. energy: -1.221 local terms energy: -176.614235 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -414.070890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.070890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.070890 (E_RNA) where: Base-Base interactions energy: -257.945 where: short stacking energy: -135.100 Base-Backbone interact. energy: -1.196 local terms energy: -154.929265 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -26.662 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -375.303218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303218 (E_RNA) where: Base-Base interactions energy: -195.856 where: short stacking energy: -122.237 Base-Backbone interact. energy: 0.206 local terms energy: -179.654134 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -29.847 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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -227.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.530702 (E_RNA) where: Base-Base interactions energy: -94.546 where: short stacking energy: -73.692 Base-Backbone interact. energy: -1.234 local terms energy: -131.750432 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -733.708728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.708728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.708728 (E_RNA) where: Base-Base interactions energy: -509.189 where: short stacking energy: -215.200 Base-Backbone interact. energy: -2.657 local terms energy: -221.863416 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -727.103784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.103784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.103784 (E_RNA) where: Base-Base interactions energy: -481.167 where: short stacking energy: -229.524 Base-Backbone interact. energy: -0.797 local terms energy: -245.139080 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -62.235 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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -694.316229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.316229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.316229 (E_RNA) where: Base-Base interactions energy: -502.633 where: short stacking energy: -201.661 Base-Backbone interact. energy: -1.867 local terms energy: -189.815565 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -46.935 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -686.601194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.601194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.601194 (E_RNA) where: Base-Base interactions energy: -484.879 where: short stacking energy: -218.972 Base-Backbone interact. energy: -1.157 local terms energy: -200.565338 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -46.738 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -633.991884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.991884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.991884 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -189.684 Base-Backbone interact. energy: -1.954 local terms energy: -197.606224 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -598.551472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.551472 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -184.527 Base-Backbone interact. energy: -1.494 local terms energy: -191.906206 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -542.661005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.661005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661005 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -163.147 Base-Backbone interact. energy: 0.768 local terms energy: -172.419898 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -425.422651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.422651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.422651 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -132.705 Base-Backbone interact. energy: -1.235 local terms energy: -152.222265 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -388.887337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.887337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.887337 (E_RNA) where: Base-Base interactions energy: -230.544 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.154 local terms energy: -158.189025 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -210.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.638248 (E_RNA) where: Base-Base interactions energy: -88.746 where: short stacking energy: -70.048 Base-Backbone interact. energy: 0.089 local terms energy: -121.981179 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -20.394 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -723.920109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.920109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.920109 (E_RNA) where: Base-Base interactions energy: -521.655 where: short stacking energy: -208.966 Base-Backbone interact. energy: -0.598 local terms energy: -201.666695 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -42.890 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -734.871421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.871421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.871421 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -219.301 Base-Backbone interact. energy: -2.578 local terms energy: -254.022962 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -65.373 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -727.084466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.084466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.084466 (E_RNA) where: Base-Base interactions energy: -512.265 where: short stacking energy: -208.022 Base-Backbone interact. energy: -0.903 local terms energy: -213.916278 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -52.148 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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -656.127251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.127251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.127251 (E_RNA) where: Base-Base interactions energy: -450.130 where: short stacking energy: -211.101 Base-Backbone interact. energy: -1.653 local terms energy: -204.343773 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -661.102966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.102966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.102966 (E_RNA) where: Base-Base interactions energy: -460.210 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.896 local terms energy: -199.997107 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -655.117936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.117936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.117936 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -198.789 Base-Backbone interact. energy: -0.374 local terms energy: -210.286788 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -585.160362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160362 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -177.517 Base-Backbone interact. energy: 0.846 local terms energy: -178.172749 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -424.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109412 (E_RNA) where: Base-Base interactions energy: -253.551 where: short stacking energy: -136.407 Base-Backbone interact. energy: -1.007 local terms energy: -169.552078 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -28.171 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: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -419.044818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.044818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.044818 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -131.088 Base-Backbone interact. energy: 7.302 local terms energy: -171.750273 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -23.757 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -228.178645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.178645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.178645 (E_RNA) where: Base-Base interactions energy: -105.774 where: short stacking energy: -68.857 Base-Backbone interact. energy: 2.641 local terms energy: -125.045827 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -705.699808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.699808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.699808 (E_RNA) where: Base-Base interactions energy: -503.163 where: short stacking energy: -219.258 Base-Backbone interact. energy: -1.301 local terms energy: -201.235023 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -721.889464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.889464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.889464 (E_RNA) where: Base-Base interactions energy: -493.502 where: short stacking energy: -199.427 Base-Backbone interact. energy: -0.566 local terms energy: -227.821444 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -709.220862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.220862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.220862 (E_RNA) where: Base-Base interactions energy: -472.283 where: short stacking energy: -223.391 Base-Backbone interact. energy: -1.395 local terms energy: -235.542721 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -64.328 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -715.030955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.030955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.030955 (E_RNA) where: Base-Base interactions energy: -510.629 where: short stacking energy: -213.815 Base-Backbone interact. energy: 2.105 local terms energy: -206.507025 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -669.557912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.557912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.557912 (E_RNA) where: Base-Base interactions energy: -465.167 where: short stacking energy: -189.552 Base-Backbone interact. energy: -0.729 local terms energy: -203.662532 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -558.963068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.963068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963068 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -161.034 Base-Backbone interact. energy: -1.166 local terms energy: -189.083232 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -606.836510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836510 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.573 local terms energy: -196.553433 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -39.572 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -398.521288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.521288 (E_RNA) where: Base-Base interactions energy: -243.721 where: short stacking energy: -124.962 Base-Backbone interact. energy: 0.586 local terms energy: -155.386195 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -379.145897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.145897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.145897 (E_RNA) where: Base-Base interactions energy: -217.782 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.579 local terms energy: -160.784331 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -228.180081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.180081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.180081 (E_RNA) where: Base-Base interactions energy: -87.111 where: short stacking energy: -79.909 Base-Backbone interact. energy: 0.377 local terms energy: -141.446166 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -761.082569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.082569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.082569 (E_RNA) where: Base-Base interactions energy: -536.951 where: short stacking energy: -225.709 Base-Backbone interact. energy: -1.808 local terms energy: -222.323827 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -703.057540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.057540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.057540 (E_RNA) where: Base-Base interactions energy: -504.953 where: short stacking energy: -212.208 Base-Backbone interact. energy: -1.456 local terms energy: -196.648370 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -34.540 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: 20 Temperature: 1.000000 Total energy: -712.113032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.113032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.113032 (E_RNA) where: Base-Base interactions energy: -495.014 where: short stacking energy: -208.473 Base-Backbone interact. energy: -1.801 local terms energy: -215.297767 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -678.198086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.198086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.198086 (E_RNA) where: Base-Base interactions energy: -469.760 where: short stacking energy: -196.105 Base-Backbone interact. energy: -2.348 local terms energy: -206.089952 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -665.329418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.329418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.329418 (E_RNA) where: Base-Base interactions energy: -469.400 where: short stacking energy: -186.843 Base-Backbone interact. energy: -0.702 local terms energy: -195.226798 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -573.641284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641284 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.657 local terms energy: -189.465680 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -616.996153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.996153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.996153 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.548 local terms energy: -186.285881 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -393.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.141568 (E_RNA) where: Base-Base interactions energy: -233.065 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.632 local terms energy: -159.445077 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -368.231166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.231166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.231166 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -109.334 Base-Backbone interact. energy: -1.398 local terms energy: -149.574133 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -217.323883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.323883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.323883 (E_RNA) where: Base-Base interactions energy: -85.105 where: short stacking energy: -68.052 Base-Backbone interact. energy: -0.130 local terms energy: -132.088134 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -7.669 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: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -780.147899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.147899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.147899 (E_RNA) where: Base-Base interactions energy: -549.971 where: short stacking energy: -216.913 Base-Backbone interact. energy: -1.573 local terms energy: -228.604073 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -46.061 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -760.101744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.101744 (E_RNA) where: Base-Base interactions energy: -546.697 where: short stacking energy: -222.917 Base-Backbone interact. energy: 2.644 local terms energy: -216.048621 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -704.961946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.961946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.961946 (E_RNA) where: Base-Base interactions energy: -481.862 where: short stacking energy: -212.367 Base-Backbone interact. energy: -0.107 local terms energy: -222.993289 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -51.239 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -676.005127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.005127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.005127 (E_RNA) where: Base-Base interactions energy: -464.138 where: short stacking energy: -208.554 Base-Backbone interact. energy: -0.806 local terms energy: -211.060747 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -645.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.290783 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -192.471 Base-Backbone interact. energy: -0.434 local terms energy: -206.982968 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -41.117 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -667.969753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.969753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.969753 (E_RNA) where: Base-Base interactions energy: -458.184 where: short stacking energy: -186.852 Base-Backbone interact. energy: -1.795 local terms energy: -207.991019 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -54.476 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -565.765306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765306 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.858 local terms energy: -193.930232 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -35.986 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -414.927910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.927910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.927910 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.657 local terms energy: -179.970145 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -365.310600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.310600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.310600 (E_RNA) where: Base-Base interactions energy: -205.315 where: short stacking energy: -107.410 Base-Backbone interact. energy: -1.231 local terms energy: -158.764285 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -243.366372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.366372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.366372 (E_RNA) where: Base-Base interactions energy: -112.000 where: short stacking energy: -67.113 Base-Backbone interact. energy: -0.652 local terms energy: -130.713842 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -763.428239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.428239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.428239 (E_RNA) where: Base-Base interactions energy: -539.545 where: short stacking energy: -237.325 Base-Backbone interact. energy: -0.539 local terms energy: -223.344353 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -789.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.897683 (E_RNA) where: Base-Base interactions energy: -552.869 where: short stacking energy: -226.195 Base-Backbone interact. energy: -2.090 local terms energy: -234.938187 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -722.356994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.356994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.356994 (E_RNA) where: Base-Base interactions energy: -497.670 where: short stacking energy: -203.059 Base-Backbone interact. energy: -1.454 local terms energy: -223.232734 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -690.966948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.966948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.966948 (E_RNA) where: Base-Base interactions energy: -483.531 where: short stacking energy: -218.777 Base-Backbone interact. energy: 0.799 local terms energy: -208.234987 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -670.373086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.373086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.373086 (E_RNA) where: Base-Base interactions energy: -465.049 where: short stacking energy: -196.392 Base-Backbone interact. energy: 0.541 local terms energy: -205.864827 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -46.717 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -627.071917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.071917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.071917 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -182.068 Base-Backbone interact. energy: 0.561 local terms energy: -189.838602 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -560.337241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.337241 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -152.809 Base-Backbone interact. energy: 0.989 local terms energy: -175.857222 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -33.042 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -407.374336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.374336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.374336 (E_RNA) where: Base-Base interactions energy: -240.547 where: short stacking energy: -140.376 Base-Backbone interact. energy: 1.311 local terms energy: -168.137908 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -378.901989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.901989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.901989 (E_RNA) where: Base-Base interactions energy: -225.337 where: short stacking energy: -118.522 Base-Backbone interact. energy: 0.021 local terms energy: -153.585365 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -225.845851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.845851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845851 (E_RNA) where: Base-Base interactions energy: -95.290 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.264 local terms energy: -130.292670 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -766.600527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.600527 (E_RNA) where: Base-Base interactions energy: -525.626 where: short stacking energy: -226.502 Base-Backbone interact. energy: -3.194 local terms energy: -237.780017 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -745.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.908809 (E_RNA) where: Base-Base interactions energy: -512.864 where: short stacking energy: -237.570 Base-Backbone interact. energy: -1.653 local terms energy: -231.392205 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -68.690 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -739.216792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.216792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.216792 (E_RNA) where: Base-Base interactions energy: -516.860 where: short stacking energy: -215.581 Base-Backbone interact. energy: -2.865 local terms energy: -219.492305 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -54.031 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -678.070720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.070720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.070720 (E_RNA) where: Base-Base interactions energy: -466.120 where: short stacking energy: -202.091 Base-Backbone interact. energy: -1.929 local terms energy: -210.022056 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -55.409 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -685.197277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.197277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.197277 (E_RNA) where: Base-Base interactions energy: -482.961 where: short stacking energy: -216.022 Base-Backbone interact. energy: -2.656 local terms energy: -199.579757 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -52.746 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -624.709937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.709937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.709937 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -184.130 Base-Backbone interact. energy: -1.498 local terms energy: -183.758820 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -501.678198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.678198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.678198 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -131.529 Base-Backbone interact. energy: -2.031 local terms energy: -175.667764 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -393.301997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.301997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.301997 (E_RNA) where: Base-Base interactions energy: -237.919 where: short stacking energy: -114.950 Base-Backbone interact. energy: -0.284 local terms energy: -155.099536 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.233 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -369.396895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.396895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.396895 (E_RNA) where: Base-Base interactions energy: -230.263 where: short stacking energy: -109.526 Base-Backbone interact. energy: -0.511 local terms energy: -138.623325 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -14.548 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -228.758773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.758773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.758773 (E_RNA) where: Base-Base interactions energy: -91.114 where: short stacking energy: -84.622 Base-Backbone interact. energy: -1.721 local terms energy: -135.923081 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -747.619747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.619747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.619747 (E_RNA) where: Base-Base interactions energy: -514.301 where: short stacking energy: -228.992 Base-Backbone interact. energy: -0.627 local terms energy: -232.691888 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -56.306 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -736.368586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.368586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.368586 (E_RNA) where: Base-Base interactions energy: -493.780 where: short stacking energy: -231.367 Base-Backbone interact. energy: -1.038 local terms energy: -241.550299 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -707.733408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.733408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.733408 (E_RNA) where: Base-Base interactions energy: -490.807 where: short stacking energy: -209.615 Base-Backbone interact. energy: 0.064 local terms energy: -216.990951 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -721.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.921158 (E_RNA) where: Base-Base interactions energy: -524.684 where: short stacking energy: -216.879 Base-Backbone interact. energy: -1.719 local terms energy: -195.518874 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -44.645 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: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -696.186875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.186875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.186875 (E_RNA) where: Base-Base interactions energy: -462.774 where: short stacking energy: -208.960 Base-Backbone interact. energy: -1.366 local terms energy: -232.047288 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -636.654534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.654534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.654534 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -185.572 Base-Backbone interact. energy: -1.271 local terms energy: -213.013887 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -496.478068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478068 (E_RNA) where: Base-Base interactions energy: -314.237 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.970 local terms energy: -181.271035 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -36.229 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: 24 Temperature: 1.250000 Total energy: -368.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.830686 (E_RNA) where: Base-Base interactions energy: -205.902 where: short stacking energy: -122.066 Base-Backbone interact. energy: 0.994 local terms energy: -163.922073 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.854 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -355.396223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.396223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.396223 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.364 local terms energy: -135.758424 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -207.199710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.199710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.199710 (E_RNA) where: Base-Base interactions energy: -66.673 where: short stacking energy: -55.429 Base-Backbone interact. energy: -0.770 local terms energy: -139.757025 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: 6.601 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -761.673768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.673768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.673768 (E_RNA) where: Base-Base interactions energy: -544.312 where: short stacking energy: -225.522 Base-Backbone interact. energy: -0.604 local terms energy: -216.757607 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -721.360838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.360838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.360838 (E_RNA) where: Base-Base interactions energy: -496.472 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.101 local terms energy: -224.788069 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -713.125511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.125511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.125511 (E_RNA) where: Base-Base interactions energy: -487.786 where: short stacking energy: -226.694 Base-Backbone interact. energy: -0.945 local terms energy: -224.394671 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -61.968 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -744.114786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.114786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.114786 (E_RNA) where: Base-Base interactions energy: -528.365 where: short stacking energy: -204.499 Base-Backbone interact. energy: -1.582 local terms energy: -214.168090 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -713.021619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.021619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.021619 (E_RNA) where: Base-Base interactions energy: -507.030 where: short stacking energy: -233.238 Base-Backbone interact. energy: 1.219 local terms energy: -207.210508 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -56.372 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: 25 Temperature: 1.150000 Total energy: -633.276410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.276410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.276410 (E_RNA) where: Base-Base interactions energy: -453.820 where: short stacking energy: -195.304 Base-Backbone interact. energy: -0.990 local terms energy: -178.466047 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -33.566 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -557.117005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117005 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.506 local terms energy: -178.724446 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -401.521459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.521459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.521459 (E_RNA) where: Base-Base interactions energy: -241.847 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.440 local terms energy: -159.234555 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -354.281368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.281368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.281368 (E_RNA) where: Base-Base interactions energy: -191.735 where: short stacking energy: -106.804 Base-Backbone interact. energy: 2.952 local terms energy: -165.499236 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -218.152123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.152123 (E_RNA) where: Base-Base interactions energy: -90.960 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.827 local terms energy: -126.365085 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: 6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -782.483060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.483060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.483060 (E_RNA) where: Base-Base interactions energy: -545.704 where: short stacking energy: -220.481 Base-Backbone interact. energy: -2.061 local terms energy: -234.717637 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -51.716 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -718.482580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.482580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.482580 (E_RNA) where: Base-Base interactions energy: -506.559 where: short stacking energy: -212.238 Base-Backbone interact. energy: -2.271 local terms energy: -209.652658 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -707.255214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.255214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.255214 (E_RNA) where: Base-Base interactions energy: -478.298 where: short stacking energy: -215.409 Base-Backbone interact. energy: -0.541 local terms energy: -228.416061 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -61.186 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -729.818508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.818508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.818508 (E_RNA) where: Base-Base interactions energy: -512.281 where: short stacking energy: -212.892 Base-Backbone interact. energy: 2.947 local terms energy: -220.484204 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -698.000768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.000768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.000768 (E_RNA) where: Base-Base interactions energy: -478.438 where: short stacking energy: -217.495 Base-Backbone interact. energy: -0.265 local terms energy: -219.297335 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -56.554 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -635.766104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.766104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.766104 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -193.651 Base-Backbone interact. energy: -1.096 local terms energy: -192.774233 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -42.596 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -565.455342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.455342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455342 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.090 local terms energy: -201.316981 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -425.105932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.105932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.105932 (E_RNA) where: Base-Base interactions energy: -237.851 where: short stacking energy: -132.857 Base-Backbone interact. energy: -0.220 local terms energy: -187.034359 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -358.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774646 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.076 local terms energy: -159.383664 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -214.619214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.619214 (E_RNA) where: Base-Base interactions energy: -86.693 where: short stacking energy: -86.504 Base-Backbone interact. energy: 0.362 local terms energy: -128.287647 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -781.139134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.139134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.139134 (E_RNA) where: Base-Base interactions energy: -553.410 where: short stacking energy: -225.619 Base-Backbone interact. energy: -1.973 local terms energy: -225.756709 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -50.816 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -729.246422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.246422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.246422 (E_RNA) where: Base-Base interactions energy: -492.994 where: short stacking energy: -223.490 Base-Backbone interact. energy: -1.329 local terms energy: -234.923604 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -49.832 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -716.290785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.290785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.290785 (E_RNA) where: Base-Base interactions energy: -505.208 where: short stacking energy: -224.089 Base-Backbone interact. energy: 1.705 local terms energy: -212.788400 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -731.720151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.720151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.720151 (E_RNA) where: Base-Base interactions energy: -517.524 where: short stacking energy: -224.135 Base-Backbone interact. energy: -2.779 local terms energy: -211.416617 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -50.336 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -700.571656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.571656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.571656 (E_RNA) where: Base-Base interactions energy: -495.187 where: short stacking energy: -217.866 Base-Backbone interact. energy: -1.127 local terms energy: -204.258397 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -61.178 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -638.481745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.481745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.481745 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -185.684 Base-Backbone interact. energy: 0.321 local terms energy: -212.857690 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -573.090411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.090411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090411 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -163.453 Base-Backbone interact. energy: -1.369 local terms energy: -197.281391 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -412.743865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.743865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.743865 (E_RNA) where: Base-Base interactions energy: -226.676 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.899 local terms energy: -185.168308 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -22.112 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -363.483549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.483549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.483549 (E_RNA) where: Base-Base interactions energy: -214.893 where: short stacking energy: -96.264 Base-Backbone interact. energy: 3.289 local terms energy: -151.880175 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -23.233 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -216.283521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.283521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.283521 (E_RNA) where: Base-Base interactions energy: -80.301 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.183 local terms energy: -135.799931 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -747.213228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.213228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.213228 (E_RNA) where: Base-Base interactions energy: -513.566 where: short stacking energy: -226.801 Base-Backbone interact. energy: -0.105 local terms energy: -233.542482 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -757.200612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.200612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.200612 (E_RNA) where: Base-Base interactions energy: -526.540 where: short stacking energy: -230.735 Base-Backbone interact. energy: -1.893 local terms energy: -228.767609 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -758.077817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.077817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.077817 (E_RNA) where: Base-Base interactions energy: -542.859 where: short stacking energy: -227.057 Base-Backbone interact. energy: -1.306 local terms energy: -213.912629 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.328 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: 28 Temperature: 1.050000 Total energy: -701.229460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.229460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.229460 (E_RNA) where: Base-Base interactions energy: -491.363 where: short stacking energy: -224.171 Base-Backbone interact. energy: 0.368 local terms energy: -210.234446 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -712.102608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.102608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.102608 (E_RNA) where: Base-Base interactions energy: -483.778 where: short stacking energy: -220.497 Base-Backbone interact. energy: 0.244 local terms energy: -228.568518 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -52.583 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -647.783925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.783925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.783925 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -191.919 Base-Backbone interact. energy: -1.527 local terms energy: -204.176661 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -556.857887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857887 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.495 local terms energy: -162.641970 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -404.949883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.949883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.949883 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -137.646 Base-Backbone interact. energy: -1.588 local terms energy: -152.659685 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -363.913061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913061 (E_RNA) where: Base-Base interactions energy: -214.538 where: short stacking energy: -118.040 Base-Backbone interact. energy: 1.214 local terms energy: -150.589040 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -239.790116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.790116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.790116 (E_RNA) where: Base-Base interactions energy: -123.958 where: short stacking energy: -77.165 Base-Backbone interact. energy: -0.800 local terms energy: -115.032812 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -755.043652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.043652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.043652 (E_RNA) where: Base-Base interactions energy: -525.699 where: short stacking energy: -224.081 Base-Backbone interact. energy: -1.791 local terms energy: -227.553179 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -50.420 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: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -765.608869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.608869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.608869 (E_RNA) where: Base-Base interactions energy: -547.346 where: short stacking energy: -223.500 Base-Backbone interact. energy: 0.431 local terms energy: -218.693701 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -779.828062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.828062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.828062 (E_RNA) where: Base-Base interactions energy: -554.100 where: short stacking energy: -229.361 Base-Backbone interact. energy: -0.337 local terms energy: -225.391137 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -59.400 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -696.929532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.929532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.929532 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -201.474 Base-Backbone interact. energy: -0.956 local terms energy: -195.771981 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -42.719 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -707.282222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.282222 (E_RNA) where: Base-Base interactions energy: -478.439 where: short stacking energy: -213.633 Base-Backbone interact. energy: -0.540 local terms energy: -228.304052 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -666.310784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.310784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.310784 (E_RNA) where: Base-Base interactions energy: -470.140 where: short stacking energy: -198.640 Base-Backbone interact. energy: -0.939 local terms energy: -195.231805 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -579.347138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347138 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -181.719 Base-Backbone interact. energy: 4.993 local terms energy: -183.481111 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -425.700996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.700996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.700996 (E_RNA) where: Base-Base interactions energy: -259.251 where: short stacking energy: -147.240 Base-Backbone interact. energy: 0.300 local terms energy: -166.749850 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -329.069944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.069944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.069944 (E_RNA) where: Base-Base interactions energy: -151.643 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.722 local terms energy: -176.705081 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -13.530 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -255.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.465169 (E_RNA) where: Base-Base interactions energy: -133.501 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.501 local terms energy: -121.463822 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: 7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -751.285504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.285504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.285504 (E_RNA) where: Base-Base interactions energy: -523.090 where: short stacking energy: -225.816 Base-Backbone interact. energy: -1.577 local terms energy: -226.618358 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -49.630 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -771.313923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.313923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.313923 (E_RNA) where: Base-Base interactions energy: -538.546 where: short stacking energy: -224.021 Base-Backbone interact. energy: -1.317 local terms energy: -231.450543 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -761.313186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.313186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.313186 (E_RNA) where: Base-Base interactions energy: -546.267 where: short stacking energy: -243.412 Base-Backbone interact. energy: -0.714 local terms energy: -214.331734 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -61.963 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -714.573667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.573667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.573667 (E_RNA) where: Base-Base interactions energy: -505.229 where: short stacking energy: -205.640 Base-Backbone interact. energy: -0.969 local terms energy: -208.376331 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -51.563 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -696.638645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.638645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.638645 (E_RNA) where: Base-Base interactions energy: -477.574 where: short stacking energy: -214.508 Base-Backbone interact. energy: -0.640 local terms energy: -218.424428 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -682.813342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.813342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.813342 (E_RNA) where: Base-Base interactions energy: -457.031 where: short stacking energy: -210.835 Base-Backbone interact. energy: -1.135 local terms energy: -224.647542 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -629.916405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.916405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.916405 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -184.763 Base-Backbone interact. energy: 0.555 local terms energy: -202.875114 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -427.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.212235 (E_RNA) where: Base-Base interactions energy: -253.758 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.503 local terms energy: -172.950630 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -310.851068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.851068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.851068 (E_RNA) where: Base-Base interactions energy: -170.925 where: short stacking energy: -94.755 Base-Backbone interact. energy: -1.076 local terms energy: -138.850419 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -213.542829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.542829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.542829 (E_RNA) where: Base-Base interactions energy: -79.070 where: short stacking energy: -73.484 Base-Backbone interact. energy: -1.298 local terms energy: -133.175228 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -6.367 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: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -759.458695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.458695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.458695 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -235.078 Base-Backbone interact. energy: -1.414 local terms energy: -232.872307 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -59.561 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -794.085448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.085448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.085448 (E_RNA) where: Base-Base interactions energy: -575.740 where: short stacking energy: -222.121 Base-Backbone interact. energy: -1.018 local terms energy: -217.326747 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -51.444 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -755.752113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.752113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.752113 (E_RNA) where: Base-Base interactions energy: -542.796 where: short stacking energy: -229.340 Base-Backbone interact. energy: -1.988 local terms energy: -210.968108 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -706.948262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.948262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.948262 (E_RNA) where: Base-Base interactions energy: -507.260 where: short stacking energy: -209.803 Base-Backbone interact. energy: -0.968 local terms energy: -198.719802 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -704.682870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.682870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.682870 (E_RNA) where: Base-Base interactions energy: -495.995 where: short stacking energy: -225.681 Base-Backbone interact. energy: -0.538 local terms energy: -208.149971 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -702.297013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.297013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.297013 (E_RNA) where: Base-Base interactions energy: -498.742 where: short stacking energy: -225.901 Base-Backbone interact. energy: -1.104 local terms energy: -202.451214 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -626.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.246289 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -197.118 Base-Backbone interact. energy: -0.445 local terms energy: -195.697646 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -45.270 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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -421.961815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.961815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.961815 (E_RNA) where: Base-Base interactions energy: -266.664 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.829 local terms energy: -154.469110 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -335.202387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.202387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.202387 (E_RNA) where: Base-Base interactions energy: -174.014 where: short stacking energy: -112.747 Base-Backbone interact. energy: 0.444 local terms energy: -161.632228 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -25.054 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -256.207821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.207821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.207821 (E_RNA) where: Base-Base interactions energy: -125.716 where: short stacking energy: -79.311 Base-Backbone interact. energy: -2.009 local terms energy: -128.482709 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -742.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.557217 (E_RNA) where: Base-Base interactions energy: -516.277 where: short stacking energy: -228.512 Base-Backbone interact. energy: -1.267 local terms energy: -225.012437 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -49.037 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -768.873797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.873797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.873797 (E_RNA) where: Base-Base interactions energy: -564.135 where: short stacking energy: -217.777 Base-Backbone interact. energy: -0.056 local terms energy: -204.682773 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -760.305782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.305782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.305782 (E_RNA) where: Base-Base interactions energy: -534.098 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.122 local terms energy: -226.085574 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -738.944157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.944157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.944157 (E_RNA) where: Base-Base interactions energy: -512.514 where: short stacking energy: -213.121 Base-Backbone interact. energy: 1.652 local terms energy: -228.082163 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -49.244 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -711.768506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.768506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.768506 (E_RNA) where: Base-Base interactions energy: -497.736 where: short stacking energy: -210.029 Base-Backbone interact. energy: -1.515 local terms energy: -212.517768 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -650.137342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.137342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.137342 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -208.317 Base-Backbone interact. energy: -1.568 local terms energy: -208.274044 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -54.293 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: 32 Temperature: 1.200000 Total energy: -609.671563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.671563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.671563 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -193.531 Base-Backbone interact. energy: -0.787 local terms energy: -199.515758 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -437.353510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.353510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.353510 (E_RNA) where: Base-Base interactions energy: -266.559 where: short stacking energy: -138.791 Base-Backbone interact. energy: -1.451 local terms energy: -169.344122 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -346.838825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.838825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.838825 (E_RNA) where: Base-Base interactions energy: -208.857 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.406 local terms energy: -137.575138 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -209.210886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.210886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.210886 (E_RNA) where: Base-Base interactions energy: -86.568 where: short stacking energy: -81.031 Base-Backbone interact. energy: 5.163 local terms energy: -127.806179 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -737.551125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.551125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.551125 (E_RNA) where: Base-Base interactions energy: -517.701 where: short stacking energy: -239.902 Base-Backbone interact. energy: -0.577 local terms energy: -219.273182 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -765.365236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.365236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.365236 (E_RNA) where: Base-Base interactions energy: -546.301 where: short stacking energy: -229.582 Base-Backbone interact. energy: -2.820 local terms energy: -216.244067 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -744.330106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.330106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.330106 (E_RNA) where: Base-Base interactions energy: -525.454 where: short stacking energy: -208.498 Base-Backbone interact. energy: -3.538 local terms energy: -215.337738 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -729.235980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.235980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.235980 (E_RNA) where: Base-Base interactions energy: -517.464 where: short stacking energy: -213.810 Base-Backbone interact. energy: -0.963 local terms energy: -210.809157 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -683.022889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.022889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.022889 (E_RNA) where: Base-Base interactions energy: -475.936 where: short stacking energy: -203.757 Base-Backbone interact. energy: 1.861 local terms energy: -208.947845 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -54.189 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -686.861089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.861089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.861089 (E_RNA) where: Base-Base interactions energy: -461.825 where: short stacking energy: -197.948 Base-Backbone interact. energy: -0.828 local terms energy: -224.208130 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -611.615997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.615997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.615997 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -199.599 Base-Backbone interact. energy: -0.097 local terms energy: -201.704994 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.226 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -450.032963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.032963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.032963 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.778 local terms energy: -180.231183 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -27.280 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -395.086434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.086434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086434 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -118.611 Base-Backbone interact. energy: -1.741 local terms energy: -149.366898 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -222.090174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.090174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.090174 (E_RNA) where: Base-Base interactions energy: -110.375 where: short stacking energy: -62.178 Base-Backbone interact. energy: -1.556 local terms energy: -110.158768 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: 3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -788.499650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.499650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.499650 (E_RNA) where: Base-Base interactions energy: -556.153 where: short stacking energy: -246.905 Base-Backbone interact. energy: -0.214 local terms energy: -232.132611 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -728.562856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.562856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.562856 (E_RNA) where: Base-Base interactions energy: -505.116 where: short stacking energy: -217.122 Base-Backbone interact. energy: -1.036 local terms energy: -222.410981 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -769.227339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.227339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.227339 (E_RNA) where: Base-Base interactions energy: -547.244 where: short stacking energy: -209.214 Base-Backbone interact. energy: -1.802 local terms energy: -220.181492 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -717.110659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.110659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.110659 (E_RNA) where: Base-Base interactions energy: -498.956 where: short stacking energy: -218.785 Base-Backbone interact. energy: -2.362 local terms energy: -215.792411 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -51.424 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -712.551408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.551408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.551408 (E_RNA) where: Base-Base interactions energy: -493.415 where: short stacking energy: -230.803 Base-Backbone interact. energy: -1.509 local terms energy: -217.627559 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -670.528222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.528222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.528222 (E_RNA) where: Base-Base interactions energy: -462.334 where: short stacking energy: -200.357 Base-Backbone interact. energy: -1.824 local terms energy: -206.370417 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -47.768 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -639.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.562463 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -195.140 Base-Backbone interact. energy: 0.911 local terms energy: -200.984365 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.070 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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -463.621264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.621264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.621264 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -153.836 Base-Backbone interact. energy: -1.267 local terms energy: -181.128707 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -464.512011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.512011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.512011 (E_RNA) where: Base-Base interactions energy: -294.294 where: short stacking energy: -136.057 Base-Backbone interact. energy: -1.550 local terms energy: -168.667302 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -36.635 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -230.099620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.099620 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -52.883 Base-Backbone interact. energy: 0.350 local terms energy: -147.139218 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -1.701 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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -779.932363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.932363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.932363 (E_RNA) where: Base-Base interactions energy: -549.569 where: short stacking energy: -237.653 Base-Backbone interact. energy: -2.442 local terms energy: -227.921684 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -775.975836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.975836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.975836 (E_RNA) where: Base-Base interactions energy: -548.446 where: short stacking energy: -225.031 Base-Backbone interact. energy: 0.610 local terms energy: -228.140024 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -54.352 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -722.552673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.552673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.552673 (E_RNA) where: Base-Base interactions energy: -496.626 where: short stacking energy: -226.078 Base-Backbone interact. energy: 0.005 local terms energy: -225.932050 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -716.307211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.307211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.307211 (E_RNA) where: Base-Base interactions energy: -511.500 where: short stacking energy: -206.851 Base-Backbone interact. energy: 0.576 local terms energy: -205.383058 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -725.518133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.518133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.518133 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -233.833 Base-Backbone interact. energy: -0.440 local terms energy: -221.281501 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -694.398826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.398826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.398826 (E_RNA) where: Base-Base interactions energy: -491.935 where: short stacking energy: -223.701 Base-Backbone interact. energy: -0.473 local terms energy: -201.990843 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -622.073259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.073259 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -193.161 Base-Backbone interact. energy: -1.067 local terms energy: -183.508519 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -450.248891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.248891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.248891 (E_RNA) where: Base-Base interactions energy: -287.409 where: short stacking energy: -150.765 Base-Backbone interact. energy: 0.058 local terms energy: -162.897969 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -434.805060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.805060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.805060 (E_RNA) where: Base-Base interactions energy: -254.222 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.954 local terms energy: -179.629161 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -214.171346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.171346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.171346 (E_RNA) where: Base-Base interactions energy: -105.429 where: short stacking energy: -96.279 Base-Backbone interact. energy: 3.224 local terms energy: -111.966016 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -10.729 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -786.834214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.834214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.834214 (E_RNA) where: Base-Base interactions energy: -556.285 where: short stacking energy: -232.622 Base-Backbone interact. energy: -0.760 local terms energy: -229.789589 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -768.461138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.461138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.461138 (E_RNA) where: Base-Base interactions energy: -543.457 where: short stacking energy: -237.621 Base-Backbone interact. energy: 3.592 local terms energy: -228.595838 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -57.107 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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -744.617173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.617173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.617173 (E_RNA) where: Base-Base interactions energy: -527.557 where: short stacking energy: -221.189 Base-Backbone interact. energy: -1.687 local terms energy: -215.372401 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -51.528 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -692.632039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.632039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.632039 (E_RNA) where: Base-Base interactions energy: -492.237 where: short stacking energy: -221.599 Base-Backbone interact. energy: -0.074 local terms energy: -200.320900 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -44.780 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -697.363751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.363751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.363751 (E_RNA) where: Base-Base interactions energy: -490.105 where: short stacking energy: -209.513 Base-Backbone interact. energy: 6.911 local terms energy: -214.169506 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -52.104 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -687.888544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.888544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.888544 (E_RNA) where: Base-Base interactions energy: -477.020 where: short stacking energy: -206.458 Base-Backbone interact. energy: -0.522 local terms energy: -210.346354 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -608.031994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031994 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -179.318 Base-Backbone interact. energy: 1.972 local terms energy: -183.921552 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -478.908690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.908690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908690 (E_RNA) where: Base-Base interactions energy: -320.942 where: short stacking energy: -151.316 Base-Backbone interact. energy: 2.611 local terms energy: -160.577753 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -434.648736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.648736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.648736 (E_RNA) where: Base-Base interactions energy: -271.702 where: short stacking energy: -137.219 Base-Backbone interact. energy: 1.346 local terms energy: -164.292564 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -264.468099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.468099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.468099 (E_RNA) where: Base-Base interactions energy: -144.126 where: short stacking energy: -93.324 Base-Backbone interact. energy: -1.263 local terms energy: -119.078806 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -818.239738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.239738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.239738 (E_RNA) where: Base-Base interactions energy: -578.480 where: short stacking energy: -232.692 Base-Backbone interact. energy: 0.201 local terms energy: -239.960783 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -759.107220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.107220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.107220 (E_RNA) where: Base-Base interactions energy: -526.909 where: short stacking energy: -235.726 Base-Backbone interact. energy: -2.526 local terms energy: -229.671803 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -743.696053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.696053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.696053 (E_RNA) where: Base-Base interactions energy: -512.034 where: short stacking energy: -223.476 Base-Backbone interact. energy: 0.208 local terms energy: -231.870756 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -52.469 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -737.446384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.446384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.446384 (E_RNA) where: Base-Base interactions energy: -499.420 where: short stacking energy: -224.559 Base-Backbone interact. energy: -1.652 local terms energy: -236.375006 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -58.731 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -686.366675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.366675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.366675 (E_RNA) where: Base-Base interactions energy: -468.545 where: short stacking energy: -206.479 Base-Backbone interact. energy: -2.410 local terms energy: -215.411823 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -56.505 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: 37 Temperature: 1.150000 Total energy: -648.234937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.234937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.234937 (E_RNA) where: Base-Base interactions energy: -457.658 where: short stacking energy: -209.592 Base-Backbone interact. energy: -1.116 local terms energy: -189.461159 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -52.385 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -592.417546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417546 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -191.360 Base-Backbone interact. energy: -0.201 local terms energy: -195.207271 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -448.413206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.413206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413206 (E_RNA) where: Base-Base interactions energy: -277.115 where: short stacking energy: -130.883 Base-Backbone interact. energy: -0.478 local terms energy: -170.820474 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -468.701091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.701091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.701091 (E_RNA) where: Base-Base interactions energy: -305.423 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.040 local terms energy: -163.318076 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.802 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -245.710677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.710677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.710677 (E_RNA) where: Base-Base interactions energy: -131.003 where: short stacking energy: -75.100 Base-Backbone interact. energy: -0.067 local terms energy: -114.640482 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -789.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.963421 (E_RNA) where: Base-Base interactions energy: -559.238 where: short stacking energy: -230.342 Base-Backbone interact. energy: -1.338 local terms energy: -229.387282 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -769.601859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.601859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.601859 (E_RNA) where: Base-Base interactions energy: -544.947 where: short stacking energy: -240.756 Base-Backbone interact. energy: -2.120 local terms energy: -222.534749 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -58.869 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: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -744.105086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.105086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.105086 (E_RNA) where: Base-Base interactions energy: -521.613 where: short stacking energy: -209.431 Base-Backbone interact. energy: -2.119 local terms energy: -220.373737 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -708.614347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.614347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.614347 (E_RNA) where: Base-Base interactions energy: -496.666 where: short stacking energy: -222.177 Base-Backbone interact. energy: -1.554 local terms energy: -210.394696 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -688.110334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.110334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.110334 (E_RNA) where: Base-Base interactions energy: -479.980 where: short stacking energy: -226.443 Base-Backbone interact. energy: -0.256 local terms energy: -207.874166 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -661.804648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.804648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.804648 (E_RNA) where: Base-Base interactions energy: -476.100 where: short stacking energy: -200.443 Base-Backbone interact. energy: -0.404 local terms energy: -185.301134 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.135 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: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -610.059071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.059071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059071 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -184.763 Base-Backbone interact. energy: -0.969 local terms energy: -196.565413 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -35.892 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: 38 Temperature: 1.250000 Total energy: -445.358910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.358910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.358910 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.015 local terms energy: -166.974602 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -488.499814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.499814 (E_RNA) where: Base-Base interactions energy: -316.503 where: short stacking energy: -146.212 Base-Backbone interact. energy: -1.032 local terms energy: -170.964980 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -254.760734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.760734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.760734 (E_RNA) where: Base-Base interactions energy: -127.958 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.609 local terms energy: -126.193645 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -2.256 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -794.723976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.723976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.723976 (E_RNA) where: Base-Base interactions energy: -566.499 where: short stacking energy: -238.426 Base-Backbone interact. energy: 2.815 local terms energy: -231.040806 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -770.811466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.811466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.811466 (E_RNA) where: Base-Base interactions energy: -546.714 where: short stacking energy: -230.165 Base-Backbone interact. energy: 0.695 local terms energy: -224.792838 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -741.500273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.500273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.500273 (E_RNA) where: Base-Base interactions energy: -530.858 where: short stacking energy: -220.841 Base-Backbone interact. energy: -1.990 local terms energy: -208.652660 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -710.899099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.899099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.899099 (E_RNA) where: Base-Base interactions energy: -493.125 where: short stacking energy: -220.463 Base-Backbone interact. energy: -1.399 local terms energy: -216.374863 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -699.032899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.032899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.032899 (E_RNA) where: Base-Base interactions energy: -493.008 where: short stacking energy: -225.173 Base-Backbone interact. energy: -1.730 local terms energy: -204.295671 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -57.890 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: 39 Temperature: 1.150000 Total energy: -669.092827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.092827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.092827 (E_RNA) where: Base-Base interactions energy: -464.699 where: short stacking energy: -208.843 Base-Backbone interact. energy: 1.755 local terms energy: -206.149070 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -598.425943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425943 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -182.856 Base-Backbone interact. energy: -1.335 local terms energy: -199.068068 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -522.082132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.082132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.082132 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.381 local terms energy: -171.610075 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -465.249377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.249377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.249377 (E_RNA) where: Base-Base interactions energy: -306.766 where: short stacking energy: -160.297 Base-Backbone interact. energy: 0.434 local terms energy: -158.917979 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -267.691694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.691694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691694 (E_RNA) where: Base-Base interactions energy: -129.673 where: short stacking energy: -70.569 Base-Backbone interact. energy: -1.194 local terms energy: -136.823814 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: 2.278 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -791.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.278637 (E_RNA) where: Base-Base interactions energy: -550.782 where: short stacking energy: -219.111 Base-Backbone interact. energy: -1.210 local terms energy: -239.286380 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -777.013798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.013798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.013798 (E_RNA) where: Base-Base interactions energy: -553.061 where: short stacking energy: -240.426 Base-Backbone interact. energy: -0.390 local terms energy: -223.562336 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -767.737978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.737978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.737978 (E_RNA) where: Base-Base interactions energy: -537.156 where: short stacking energy: -220.993 Base-Backbone interact. energy: -2.985 local terms energy: -227.597034 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -743.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.142665 (E_RNA) where: Base-Base interactions energy: -512.269 where: short stacking energy: -230.108 Base-Backbone interact. energy: 3.127 local terms energy: -234.000793 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -701.651021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.651021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.651021 (E_RNA) where: Base-Base interactions energy: -482.955 where: short stacking energy: -217.637 Base-Backbone interact. energy: -0.787 local terms energy: -217.909098 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -663.087554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.087554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.087554 (E_RNA) where: Base-Base interactions energy: -458.944 where: short stacking energy: -217.004 Base-Backbone interact. energy: -0.662 local terms energy: -203.482358 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -59.841 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -639.056010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.056010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.056010 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -205.144 Base-Backbone interact. energy: 2.267 local terms energy: -201.871802 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -523.907454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.907454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907454 (E_RNA) where: Base-Base interactions energy: -356.322 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.983 local terms energy: -166.602338 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -33.582 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -444.336126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.336126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.336126 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -138.305 Base-Backbone interact. energy: -1.083 local terms energy: -163.642032 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -293.156470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.156470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.156470 (E_RNA) where: Base-Base interactions energy: -163.654 where: short stacking energy: -99.645 Base-Backbone interact. energy: -1.030 local terms energy: -128.471859 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -778.991360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.991360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.991360 (E_RNA) where: Base-Base interactions energy: -555.590 where: short stacking energy: -241.486 Base-Backbone interact. energy: -2.188 local terms energy: -221.213494 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -768.341988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.341988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.341988 (E_RNA) where: Base-Base interactions energy: -556.978 where: short stacking energy: -237.154 Base-Backbone interact. energy: 0.115 local terms energy: -211.479738 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -56.329 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: 41 Temperature: 1.000000 Total energy: -758.721976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.721976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.721976 (E_RNA) where: Base-Base interactions energy: -536.202 where: short stacking energy: -230.143 Base-Backbone interact. energy: -1.157 local terms energy: -221.362466 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -746.953829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.953829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.953829 (E_RNA) where: Base-Base interactions energy: -516.885 where: short stacking energy: -248.801 Base-Backbone interact. energy: -0.780 local terms energy: -229.288491 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -66.099 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -719.042498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.042498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.042498 (E_RNA) where: Base-Base interactions energy: -498.033 where: short stacking energy: -205.894 Base-Backbone interact. energy: -0.696 local terms energy: -220.313589 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -51.791 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: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -633.750157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.750157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.750157 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -194.995 Base-Backbone interact. energy: -1.297 local terms energy: -195.285933 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -46.933 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: 41 Temperature: 1.200000 Total energy: -628.829403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.829403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.829403 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -184.775 Base-Backbone interact. energy: -0.447 local terms energy: -189.230292 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -526.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.879146 (E_RNA) where: Base-Base interactions energy: -337.156 where: short stacking energy: -178.363 Base-Backbone interact. energy: 1.088 local terms energy: -190.811065 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -40.564 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -430.137015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.137015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.137015 (E_RNA) where: Base-Base interactions energy: -280.796 where: short stacking energy: -140.079 Base-Backbone interact. energy: -1.370 local terms energy: -147.971319 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -375.159665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.159665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.159665 (E_RNA) where: Base-Base interactions energy: -234.416 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.325 local terms energy: -140.418821 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -785.065643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.065643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.065643 (E_RNA) where: Base-Base interactions energy: -555.973 where: short stacking energy: -218.013 Base-Backbone interact. energy: -1.189 local terms energy: -227.903198 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -54.639 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -755.159160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.159160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.159160 (E_RNA) where: Base-Base interactions energy: -527.354 where: short stacking energy: -218.234 Base-Backbone interact. energy: -2.744 local terms energy: -225.060981 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -47.932 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -747.991279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.991279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.991279 (E_RNA) where: Base-Base interactions energy: -526.103 where: short stacking energy: -234.932 Base-Backbone interact. energy: -1.123 local terms energy: -220.765269 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -725.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.262307 (E_RNA) where: Base-Base interactions energy: -507.241 where: short stacking energy: -219.219 Base-Backbone interact. energy: -0.854 local terms energy: -217.166758 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -768.198811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.198811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.198811 (E_RNA) where: Base-Base interactions energy: -550.495 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.114 local terms energy: -216.589494 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -636.867573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.867573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.867573 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -182.514 Base-Backbone interact. energy: -0.464 local terms energy: -206.708797 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -46.151 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -628.908722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.908722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.908722 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -187.706 Base-Backbone interact. energy: -0.026 local terms energy: -187.607674 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -51.356 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -511.932845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.932845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.932845 (E_RNA) where: Base-Base interactions energy: -323.734 where: short stacking energy: -158.581 Base-Backbone interact. energy: -1.065 local terms energy: -187.134066 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -412.649238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.649238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.649238 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -145.667 Base-Backbone interact. energy: 3.249 local terms energy: -160.943696 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -332.034621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.034621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.034621 (E_RNA) where: Base-Base interactions energy: -193.600 where: short stacking energy: -94.518 Base-Backbone interact. energy: 3.870 local terms energy: -142.304655 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -782.888912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.888912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.888912 (E_RNA) where: Base-Base interactions energy: -556.971 where: short stacking energy: -231.587 Base-Backbone interact. energy: -1.706 local terms energy: -224.211431 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -786.271181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.271181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.271181 (E_RNA) where: Base-Base interactions energy: -556.174 where: short stacking energy: -235.668 Base-Backbone interact. energy: -1.819 local terms energy: -228.278726 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -58.979 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -760.769125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.769125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.769125 (E_RNA) where: Base-Base interactions energy: -538.000 where: short stacking energy: -228.324 Base-Backbone interact. energy: 1.386 local terms energy: -224.154850 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -54.004 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: 43 Temperature: 1.050000 Total energy: -741.773829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.773829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.773829 (E_RNA) where: Base-Base interactions energy: -514.915 where: short stacking energy: -225.893 Base-Backbone interact. energy: -0.487 local terms energy: -226.371066 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -62.684 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -728.565787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.565787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.565787 (E_RNA) where: Base-Base interactions energy: -511.032 where: short stacking energy: -236.206 Base-Backbone interact. energy: -0.113 local terms energy: -217.421165 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -67.829 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: 43 Temperature: 1.150000 Total energy: -689.876967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.876967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.876967 (E_RNA) where: Base-Base interactions energy: -471.926 where: short stacking energy: -207.961 Base-Backbone interact. energy: 1.428 local terms energy: -219.379284 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -54.161 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: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -614.421835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.421835 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -186.308 Base-Backbone interact. energy: -0.094 local terms energy: -196.866133 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -469.462372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.462372 (E_RNA) where: Base-Base interactions energy: -301.857 where: short stacking energy: -142.673 Base-Backbone interact. energy: -0.552 local terms energy: -167.053204 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -398.515570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.515570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.515570 (E_RNA) where: Base-Base interactions energy: -234.398 where: short stacking energy: -126.956 Base-Backbone interact. energy: 2.401 local terms energy: -166.518469 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -393.482549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.482549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482549 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.291 local terms energy: -136.369236 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -10.979 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -796.771808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.771808 (E_RNA) where: Base-Base interactions energy: -572.149 where: short stacking energy: -233.116 Base-Backbone interact. energy: -2.098 local terms energy: -222.524448 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -59.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -786.672392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.672392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.672392 (E_RNA) where: Base-Base interactions energy: -552.168 where: short stacking energy: -243.987 Base-Backbone interact. energy: -1.909 local terms energy: -232.594630 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -756.310572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.310572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.310572 (E_RNA) where: Base-Base interactions energy: -520.896 where: short stacking energy: -237.758 Base-Backbone interact. energy: -0.709 local terms energy: -234.705736 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -733.291331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.291331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.291331 (E_RNA) where: Base-Base interactions energy: -514.706 where: short stacking energy: -195.135 Base-Backbone interact. energy: -0.090 local terms energy: -218.495364 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -49.593 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -734.988683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.988683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.988683 (E_RNA) where: Base-Base interactions energy: -513.568 where: short stacking energy: -235.871 Base-Backbone interact. energy: -0.777 local terms energy: -220.643388 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -668.985410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.985410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.985410 (E_RNA) where: Base-Base interactions energy: -455.545 where: short stacking energy: -203.844 Base-Backbone interact. energy: -0.352 local terms energy: -213.087837 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -55.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -597.488140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.488140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488140 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -184.219 Base-Backbone interact. energy: -0.489 local terms energy: -182.133085 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -494.153804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.153804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.153804 (E_RNA) where: Base-Base interactions energy: -310.551 where: short stacking energy: -128.026 Base-Backbone interact. energy: -1.024 local terms energy: -182.579354 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -387.294200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.294200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.294200 (E_RNA) where: Base-Base interactions energy: -220.407 where: short stacking energy: -111.842 Base-Backbone interact. energy: -1.350 local terms energy: -165.537056 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -405.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.182313 (E_RNA) where: Base-Base interactions energy: -258.837 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.760 local terms energy: -145.585921 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -13.355 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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -799.099657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.099657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.099657 (E_RNA) where: Base-Base interactions energy: -556.935 where: short stacking energy: -237.980 Base-Backbone interact. energy: -0.787 local terms energy: -241.378300 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -777.230755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.230755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.230755 (E_RNA) where: Base-Base interactions energy: -543.114 where: short stacking energy: -229.315 Base-Backbone interact. energy: -2.196 local terms energy: -231.921479 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -766.569366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.569366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.569366 (E_RNA) where: Base-Base interactions energy: -540.794 where: short stacking energy: -239.938 Base-Backbone interact. energy: -0.364 local terms energy: -225.411853 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -729.306977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.306977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.306977 (E_RNA) where: Base-Base interactions energy: -506.244 where: short stacking energy: -217.164 Base-Backbone interact. energy: -1.015 local terms energy: -222.047812 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -52.731 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -699.681761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.681761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.681761 (E_RNA) where: Base-Base interactions energy: -502.678 where: short stacking energy: -203.867 Base-Backbone interact. energy: -2.096 local terms energy: -194.907732 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -643.024366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.024366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.024366 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -209.947 Base-Backbone interact. energy: -0.825 local terms energy: -203.950184 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -673.983353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.983353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.983353 (E_RNA) where: Base-Base interactions energy: -463.899 where: short stacking energy: -193.295 Base-Backbone interact. energy: 0.435 local terms energy: -210.519675 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -53.782 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -375.084155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084155 (E_RNA) where: Base-Base interactions energy: -208.680 where: short stacking energy: -116.854 Base-Backbone interact. energy: 0.528 local terms energy: -166.931705 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -26.413 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -469.724065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.724065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.724065 (E_RNA) where: Base-Base interactions energy: -308.412 where: short stacking energy: -156.350 Base-Backbone interact. energy: -1.482 local terms energy: -159.830693 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -23.997 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -419.233369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.233369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.233369 (E_RNA) where: Base-Base interactions energy: -265.808 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.617 local terms energy: -152.808919 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -783.242472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.242472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.242472 (E_RNA) where: Base-Base interactions energy: -562.094 where: short stacking energy: -235.073 Base-Backbone interact. energy: -1.636 local terms energy: -219.512306 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -796.598679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.598679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.598679 (E_RNA) where: Base-Base interactions energy: -560.960 where: short stacking energy: -246.029 Base-Backbone interact. energy: -1.550 local terms energy: -234.088379 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -62.631 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -777.718031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.718031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.718031 (E_RNA) where: Base-Base interactions energy: -554.046 where: short stacking energy: -230.268 Base-Backbone interact. energy: -1.250 local terms energy: -222.421665 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -723.165140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.165140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.165140 (E_RNA) where: Base-Base interactions energy: -503.179 where: short stacking energy: -223.701 Base-Backbone interact. energy: -1.436 local terms energy: -218.550102 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -695.860077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.860077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.860077 (E_RNA) where: Base-Base interactions energy: -500.296 where: short stacking energy: -205.543 Base-Backbone interact. energy: -0.613 local terms energy: -194.950850 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -639.139704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.139704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.139704 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -213.910 Base-Backbone interact. energy: -0.012 local terms energy: -207.195059 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -58.218 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -683.247664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.247664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.247664 (E_RNA) where: Base-Base interactions energy: -470.286 where: short stacking energy: -199.235 Base-Backbone interact. energy: -0.347 local terms energy: -212.614542 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -368.535265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.535265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.535265 (E_RNA) where: Base-Base interactions energy: -216.483 where: short stacking energy: -120.085 Base-Backbone interact. energy: 0.758 local terms energy: -152.810639 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -24.573 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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -445.088981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.088981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.088981 (E_RNA) where: Base-Base interactions energy: -306.702 where: short stacking energy: -141.085 Base-Backbone interact. energy: 1.706 local terms energy: -140.092672 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -14.631 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: 46 Temperature: 1.350000 Total energy: -476.678452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.678452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678452 (E_RNA) where: Base-Base interactions energy: -311.856 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.564 local terms energy: -165.386499 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -807.715457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.715457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.715457 (E_RNA) where: Base-Base interactions energy: -579.397 where: short stacking energy: -239.208 Base-Backbone interact. energy: -2.091 local terms energy: -226.227239 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -53.926 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -786.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.089785 (E_RNA) where: Base-Base interactions energy: -543.345 where: short stacking energy: -241.954 Base-Backbone interact. energy: -1.219 local terms energy: -241.526064 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -768.643592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.643592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.643592 (E_RNA) where: Base-Base interactions energy: -530.988 where: short stacking energy: -222.293 Base-Backbone interact. energy: -0.151 local terms energy: -237.504652 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -64.447 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -744.039596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.039596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.039596 (E_RNA) where: Base-Base interactions energy: -525.767 where: short stacking energy: -227.512 Base-Backbone interact. energy: -0.798 local terms energy: -217.474803 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -714.731076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.731076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.731076 (E_RNA) where: Base-Base interactions energy: -499.919 where: short stacking energy: -204.381 Base-Backbone interact. energy: -2.615 local terms energy: -212.197392 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -727.523495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.523495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.523495 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -237.533 Base-Backbone interact. energy: 0.972 local terms energy: -207.244940 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -610.357430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.357430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.357430 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.966 local terms energy: -192.789156 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -485.565583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.565583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565583 (E_RNA) where: Base-Base interactions energy: -309.603 where: short stacking energy: -139.584 Base-Backbone interact. energy: -1.222 local terms energy: -174.740876 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -28.632 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -379.793025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.793025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.793025 (E_RNA) where: Base-Base interactions energy: -233.899 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.746 local terms energy: -145.147844 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -482.499348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.499348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499348 (E_RNA) where: Base-Base interactions energy: -318.463 where: short stacking energy: -145.247 Base-Backbone interact. energy: -1.066 local terms energy: -162.969577 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -29.577 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -791.583481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.583481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.583481 (E_RNA) where: Base-Base interactions energy: -573.524 where: short stacking energy: -230.303 Base-Backbone interact. energy: -2.260 local terms energy: -215.799698 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -777.915981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.915981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.915981 (E_RNA) where: Base-Base interactions energy: -554.243 where: short stacking energy: -226.834 Base-Backbone interact. energy: -0.466 local terms energy: -223.206872 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -748.978554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.978554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.978554 (E_RNA) where: Base-Base interactions energy: -530.127 where: short stacking energy: -226.682 Base-Backbone interact. energy: -2.040 local terms energy: -216.811521 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -53.256 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -734.344508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.344508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.344508 (E_RNA) where: Base-Base interactions energy: -521.582 where: short stacking energy: -217.336 Base-Backbone interact. energy: -1.217 local terms energy: -211.544951 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -724.917866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.917866 (E_RNA) where: Base-Base interactions energy: -520.847 where: short stacking energy: -214.819 Base-Backbone interact. energy: -0.426 local terms energy: -203.644869 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -709.388016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.388016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.388016 (E_RNA) where: Base-Base interactions energy: -488.652 where: short stacking energy: -207.806 Base-Backbone interact. energy: -1.916 local terms energy: -218.820019 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -589.912157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.912157 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.954 local terms energy: -201.916634 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -465.495557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.495557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.495557 (E_RNA) where: Base-Base interactions energy: -293.305 where: short stacking energy: -148.843 Base-Backbone interact. energy: 0.387 local terms energy: -172.577539 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -26.182 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -478.427215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.427215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427215 (E_RNA) where: Base-Base interactions energy: -315.999 where: short stacking energy: -150.027 Base-Backbone interact. energy: 0.725 local terms energy: -163.153020 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -373.112517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.112517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.112517 (E_RNA) where: Base-Base interactions energy: -219.529 where: short stacking energy: -120.427 Base-Backbone interact. energy: -1.380 local terms energy: -152.203686 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -24.964 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -786.141062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.141062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.141062 (E_RNA) where: Base-Base interactions energy: -555.853 where: short stacking energy: -234.845 Base-Backbone interact. energy: -2.566 local terms energy: -227.722630 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -62.356 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: 49 Temperature: 0.950000 Total energy: -775.940251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.940251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.940251 (E_RNA) where: Base-Base interactions energy: -544.466 where: short stacking energy: -241.117 Base-Backbone interact. energy: -0.448 local terms energy: -231.026852 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -58.350 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -774.175668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.175668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.175668 (E_RNA) where: Base-Base interactions energy: -536.389 where: short stacking energy: -229.678 Base-Backbone interact. energy: -2.464 local terms energy: -235.322910 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -60.417 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -738.107071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.107071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.107071 (E_RNA) where: Base-Base interactions energy: -519.170 where: short stacking energy: -229.920 Base-Backbone interact. energy: -0.164 local terms energy: -218.772670 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -61.770 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -740.968043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.968043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.968043 (E_RNA) where: Base-Base interactions energy: -531.841 where: short stacking energy: -225.166 Base-Backbone interact. energy: -2.875 local terms energy: -206.252386 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -54.746 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -691.959619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.959619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.959619 (E_RNA) where: Base-Base interactions energy: -484.568 where: short stacking energy: -199.723 Base-Backbone interact. energy: -0.935 local terms energy: -206.457408 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -595.867765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867765 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -178.409 Base-Backbone interact. energy: 0.585 local terms energy: -183.318493 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -527.300979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.300979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.300979 (E_RNA) where: Base-Base interactions energy: -346.105 where: short stacking energy: -165.505 Base-Backbone interact. energy: 0.144 local terms energy: -181.339823 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -508.539608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.539608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.539608 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -163.539 Base-Backbone interact. energy: 0.805 local terms energy: -157.103226 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -335.839555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.839555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.839555 (E_RNA) where: Base-Base interactions energy: -199.048 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.412 local terms energy: -136.379799 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -20.486 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -784.170727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.170727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.170727 (E_RNA) where: Base-Base interactions energy: -549.323 where: short stacking energy: -248.423 Base-Backbone interact. energy: -0.100 local terms energy: -234.747588 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -60.633 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: 50 Temperature: 0.950000 Total energy: -755.906525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.906525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.906525 (E_RNA) where: Base-Base interactions energy: -546.647 where: short stacking energy: -219.395 Base-Backbone interact. energy: -1.695 local terms energy: -207.564520 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -57.576 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -780.531917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.531917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.531917 (E_RNA) where: Base-Base interactions energy: -544.954 where: short stacking energy: -233.992 Base-Backbone interact. energy: -1.841 local terms energy: -233.737367 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -764.633583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.633583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.633583 (E_RNA) where: Base-Base interactions energy: -541.036 where: short stacking energy: -237.871 Base-Backbone interact. energy: -0.087 local terms energy: -223.510711 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -728.764622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.764622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.764622 (E_RNA) where: Base-Base interactions energy: -509.178 where: short stacking energy: -218.226 Base-Backbone interact. energy: 1.850 local terms energy: -221.437574 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -60.961 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -683.666915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.666915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.666915 (E_RNA) where: Base-Base interactions energy: -478.296 where: short stacking energy: -202.403 Base-Backbone interact. energy: -3.325 local terms energy: -202.046082 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.091 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -601.431931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431931 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -190.396 Base-Backbone interact. energy: -0.556 local terms energy: -199.815219 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -41.621 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -541.290936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.290936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290936 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.528 local terms energy: -157.776546 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -515.463437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463437 (E_RNA) where: Base-Base interactions energy: -319.677 where: short stacking energy: -155.163 Base-Backbone interact. energy: 0.438 local terms energy: -196.224072 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -366.028593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.028593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.028593 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -119.790 Base-Backbone interact. energy: 1.530 local terms energy: -138.581715 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -766.735832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.735832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.735832 (E_RNA) where: Base-Base interactions energy: -537.222 where: short stacking energy: -219.228 Base-Backbone interact. energy: -1.019 local terms energy: -228.494418 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -60.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -790.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.297618 (E_RNA) where: Base-Base interactions energy: -561.894 where: short stacking energy: -246.341 Base-Backbone interact. energy: -1.904 local terms energy: -226.499607 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -754.097150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.097150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.097150 (E_RNA) where: Base-Base interactions energy: -531.759 where: short stacking energy: -226.185 Base-Backbone interact. energy: -0.765 local terms energy: -221.572466 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -55.641 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -785.335023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.335023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.335023 (E_RNA) where: Base-Base interactions energy: -548.514 where: short stacking energy: -231.147 Base-Backbone interact. energy: -1.084 local terms energy: -235.736940 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -715.337633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.337633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337633 (E_RNA) where: Base-Base interactions energy: -516.323 where: short stacking energy: -213.001 Base-Backbone interact. energy: 2.295 local terms energy: -201.310062 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -650.886921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.886921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.886921 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -179.624 Base-Backbone interact. energy: 1.033 local terms energy: -207.077272 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -47.415 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -591.075880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075880 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -187.076 Base-Backbone interact. energy: -0.699 local terms energy: -195.804512 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -537.475570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475570 (E_RNA) where: Base-Base interactions energy: -381.058 where: short stacking energy: -167.154 Base-Backbone interact. energy: -1.835 local terms energy: -154.583079 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -31.951 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: 51 Temperature: 1.300000 Total energy: -520.462263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.462263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.462263 (E_RNA) where: Base-Base interactions energy: -333.580 where: short stacking energy: -143.004 Base-Backbone interact. energy: 0.139 local terms energy: -187.020994 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -356.665784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.665784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.665784 (E_RNA) where: Base-Base interactions energy: -208.749 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.419 local terms energy: -147.498010 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -17.020 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -806.818427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.818427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.818427 (E_RNA) where: Base-Base interactions energy: -566.673 where: short stacking energy: -248.632 Base-Backbone interact. energy: -2.910 local terms energy: -237.235200 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -754.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.270903 (E_RNA) where: Base-Base interactions energy: -523.473 where: short stacking energy: -218.858 Base-Backbone interact. energy: -1.053 local terms energy: -229.745041 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -814.988368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.988368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.988368 (E_RNA) where: Base-Base interactions energy: -561.017 where: short stacking energy: -232.432 Base-Backbone interact. energy: -0.965 local terms energy: -253.006763 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -68.972 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -721.787948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.787948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.787948 (E_RNA) where: Base-Base interactions energy: -505.119 where: short stacking energy: -210.497 Base-Backbone interact. energy: -1.897 local terms energy: -214.771441 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -57.965 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -699.363721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.363721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.363721 (E_RNA) where: Base-Base interactions energy: -491.528 where: short stacking energy: -196.179 Base-Backbone interact. energy: 0.705 local terms energy: -208.541095 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -666.486113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.486113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.486113 (E_RNA) where: Base-Base interactions energy: -469.704 where: short stacking energy: -189.026 Base-Backbone interact. energy: 0.399 local terms energy: -197.180812 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -41.293 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -558.357783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357783 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -182.385 Base-Backbone interact. energy: -2.506 local terms energy: -168.559551 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -29.891 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -565.086931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.086931 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -189.885 Base-Backbone interact. energy: -0.443 local terms energy: -175.593238 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -40.158 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -551.308323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.308323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308323 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -153.631 Base-Backbone interact. energy: 2.988 local terms energy: -187.978943 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -347.703309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.703309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703309 (E_RNA) where: Base-Base interactions energy: -200.842 where: short stacking energy: -88.474 Base-Backbone interact. energy: 1.815 local terms energy: -148.676734 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -815.424083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.424083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.424083 (E_RNA) where: Base-Base interactions energy: -571.847 where: short stacking energy: -235.085 Base-Backbone interact. energy: -0.652 local terms energy: -242.925045 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -55.912 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -816.440322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.440322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.440322 (E_RNA) where: Base-Base interactions energy: -575.801 where: short stacking energy: -239.665 Base-Backbone interact. energy: -0.470 local terms energy: -240.169444 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -770.111633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.111633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.111633 (E_RNA) where: Base-Base interactions energy: -552.077 where: short stacking energy: -240.055 Base-Backbone interact. energy: -1.426 local terms energy: -216.609336 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -714.370628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.370628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.370628 (E_RNA) where: Base-Base interactions energy: -500.482 where: short stacking energy: -211.877 Base-Backbone interact. energy: -2.411 local terms energy: -211.477086 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -695.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.272117 (E_RNA) where: Base-Base interactions energy: -492.417 where: short stacking energy: -206.344 Base-Backbone interact. energy: -1.331 local terms energy: -201.524677 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -660.525952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.525952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.525952 (E_RNA) where: Base-Base interactions energy: -459.232 where: short stacking energy: -170.616 Base-Backbone interact. energy: -1.212 local terms energy: -200.081801 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -575.497320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497320 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.973 local terms energy: -188.842328 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -597.509926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.509926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.509926 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -189.703 Base-Backbone interact. energy: 0.034 local terms energy: -177.077989 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -505.093933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.093933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.093933 (E_RNA) where: Base-Base interactions energy: -330.991 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.025 local terms energy: -174.078310 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -38.582 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -355.934786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.934786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934786 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -112.005 Base-Backbone interact. energy: 1.407 local terms energy: -155.904217 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -20.136 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -812.710897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.710897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.710897 (E_RNA) where: Base-Base interactions energy: -554.383 where: short stacking energy: -238.626 Base-Backbone interact. energy: 0.193 local terms energy: -258.520607 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -57.682 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -797.467935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.467935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.467935 (E_RNA) where: Base-Base interactions energy: -563.565 where: short stacking energy: -233.353 Base-Backbone interact. energy: -0.871 local terms energy: -233.031915 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -737.265734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.265734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.265734 (E_RNA) where: Base-Base interactions energy: -508.170 where: short stacking energy: -224.739 Base-Backbone interact. energy: 0.139 local terms energy: -229.234562 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -712.880161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.880161 (E_RNA) where: Base-Base interactions energy: -500.764 where: short stacking energy: -205.709 Base-Backbone interact. energy: -3.349 local terms energy: -208.767501 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -680.859708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.859708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.859708 (E_RNA) where: Base-Base interactions energy: -488.402 where: short stacking energy: -208.544 Base-Backbone interact. energy: -1.459 local terms energy: -190.998377 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -708.346515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.346515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.346515 (E_RNA) where: Base-Base interactions energy: -508.569 where: short stacking energy: -205.916 Base-Backbone interact. energy: -0.400 local terms energy: -199.376932 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -637.493729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.493729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.493729 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -207.304 Base-Backbone interact. energy: -1.346 local terms energy: -191.506444 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -537.479104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.479104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.479104 (E_RNA) where: Base-Base interactions energy: -356.963 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.511 local terms energy: -180.004593 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -507.092263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.092263 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -151.017 Base-Backbone interact. energy: 2.455 local terms energy: -167.194029 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -36.059 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -335.501125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.501125 (E_RNA) where: Base-Base interactions energy: -195.100 where: short stacking energy: -85.639 Base-Backbone interact. energy: -1.080 local terms energy: -139.321298 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -807.264142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.264142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.264142 (E_RNA) where: Base-Base interactions energy: -563.537 where: short stacking energy: -244.241 Base-Backbone interact. energy: -1.616 local terms energy: -242.111418 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -59.709 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: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -814.210694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.210694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.210694 (E_RNA) where: Base-Base interactions energy: -593.264 where: short stacking energy: -249.835 Base-Backbone interact. energy: -1.403 local terms energy: -219.543240 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -751.957738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.957738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.957738 (E_RNA) where: Base-Base interactions energy: -517.003 where: short stacking energy: -226.068 Base-Backbone interact. energy: -0.449 local terms energy: -234.505587 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -676.367942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.367942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.367942 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -222.632 Base-Backbone interact. energy: -2.313 local terms energy: -198.044784 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.959 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -686.577554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.577554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.577554 (E_RNA) where: Base-Base interactions energy: -477.099 where: short stacking energy: -189.744 Base-Backbone interact. energy: -0.176 local terms energy: -209.301633 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -41.344 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -713.968217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.968217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.968217 (E_RNA) where: Base-Base interactions energy: -504.326 where: short stacking energy: -195.068 Base-Backbone interact. energy: 1.997 local terms energy: -211.639103 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -634.670043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.670043 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -202.292 Base-Backbone interact. energy: 1.829 local terms energy: -194.241451 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -52.660 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -566.628195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.628195 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -185.224 Base-Backbone interact. energy: -0.837 local terms energy: -187.354732 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -514.879918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879918 (E_RNA) where: Base-Base interactions energy: -335.167 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.324 local terms energy: -179.389154 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -326.529729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.529729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.529729 (E_RNA) where: Base-Base interactions energy: -178.813 where: short stacking energy: -98.181 Base-Backbone interact. energy: -1.521 local terms energy: -146.195463 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -829.335804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.335804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.335804 (E_RNA) where: Base-Base interactions energy: -597.995 where: short stacking energy: -248.541 Base-Backbone interact. energy: 0.084 local terms energy: -231.424121 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -61.068 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -793.139003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.139003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.139003 (E_RNA) where: Base-Base interactions energy: -552.687 where: short stacking energy: -238.099 Base-Backbone interact. energy: -2.163 local terms energy: -238.289176 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -742.749335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.749335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.749335 (E_RNA) where: Base-Base interactions energy: -515.006 where: short stacking energy: -221.155 Base-Backbone interact. energy: -1.326 local terms energy: -226.416994 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -55.134 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -718.794574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.794574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.794574 (E_RNA) where: Base-Base interactions energy: -496.781 where: short stacking energy: -228.642 Base-Backbone interact. energy: -2.074 local terms energy: -219.939612 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -56.927 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -733.954972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.954972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.954972 (E_RNA) where: Base-Base interactions energy: -521.080 where: short stacking energy: -223.249 Base-Backbone interact. energy: -1.398 local terms energy: -211.476837 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -54.943 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: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -677.790011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.790011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.790011 (E_RNA) where: Base-Base interactions energy: -468.412 where: short stacking energy: -205.160 Base-Backbone interact. energy: -1.225 local terms energy: -208.153251 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -644.903828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.903828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.903828 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -193.686 Base-Backbone interact. energy: 0.235 local terms energy: -202.459912 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -553.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934684 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -178.726 Base-Backbone interact. energy: -0.745 local terms energy: -174.518718 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.806 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -369.293416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.293416 (E_RNA) where: Base-Base interactions energy: -217.928 where: short stacking energy: -130.212 Base-Backbone interact. energy: 0.001 local terms energy: -151.366521 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.409 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -462.900934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.900934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.900934 (E_RNA) where: Base-Base interactions energy: -295.300 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.100 local terms energy: -167.500708 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -848.629530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.629530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.629530 (E_RNA) where: Base-Base interactions energy: -605.028 where: short stacking energy: -257.820 Base-Backbone interact. energy: -2.451 local terms energy: -241.150983 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -811.422491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.422491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.422491 (E_RNA) where: Base-Base interactions energy: -566.088 where: short stacking energy: -251.724 Base-Backbone interact. energy: -0.734 local terms energy: -244.599665 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -64.758 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -747.956551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.956551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.956551 (E_RNA) where: Base-Base interactions energy: -515.055 where: short stacking energy: -229.608 Base-Backbone interact. energy: -0.532 local terms energy: -232.368851 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -720.970795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.970795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.970795 (E_RNA) where: Base-Base interactions energy: -517.192 where: short stacking energy: -208.786 Base-Backbone interact. energy: -0.943 local terms energy: -202.835453 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -723.397702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.397702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.397702 (E_RNA) where: Base-Base interactions energy: -512.944 where: short stacking energy: -199.240 Base-Backbone interact. energy: 0.650 local terms energy: -211.103544 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -56.275 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -674.457774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.457774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.457774 (E_RNA) where: Base-Base interactions energy: -491.948 where: short stacking energy: -207.038 Base-Backbone interact. energy: -1.247 local terms energy: -181.262819 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -654.879196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.879196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.879196 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -200.141 Base-Backbone interact. energy: -0.112 local terms energy: -212.802813 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -505.700126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.700126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.700126 (E_RNA) where: Base-Base interactions energy: -342.137 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.791 local terms energy: -162.772420 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -363.576854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.576854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.576854 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -107.105 Base-Backbone interact. energy: -0.324 local terms energy: -163.190091 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -441.043077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.043077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.043077 (E_RNA) where: Base-Base interactions energy: -272.928 where: short stacking energy: -109.927 Base-Backbone interact. energy: 0.544 local terms energy: -168.659096 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -20.331 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -850.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.393330 (E_RNA) where: Base-Base interactions energy: -593.464 where: short stacking energy: -258.587 Base-Backbone interact. energy: -1.177 local terms energy: -255.751847 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -813.536660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.536660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.536660 (E_RNA) where: Base-Base interactions energy: -568.915 where: short stacking energy: -240.302 Base-Backbone interact. energy: -0.907 local terms energy: -243.715320 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -756.268188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.268188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.268188 (E_RNA) where: Base-Base interactions energy: -525.450 where: short stacking energy: -234.154 Base-Backbone interact. energy: -0.033 local terms energy: -230.785189 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -725.899577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.899577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.899577 (E_RNA) where: Base-Base interactions energy: -500.265 where: short stacking energy: -208.870 Base-Backbone interact. energy: -1.385 local terms energy: -224.249498 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -761.264473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.264473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.264473 (E_RNA) where: Base-Base interactions energy: -538.989 where: short stacking energy: -230.577 Base-Backbone interact. energy: 2.867 local terms energy: -225.142332 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -713.727443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.727443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.727443 (E_RNA) where: Base-Base interactions energy: -505.076 where: short stacking energy: -206.762 Base-Backbone interact. energy: 0.272 local terms energy: -208.924055 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -656.410720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.410720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.410720 (E_RNA) where: Base-Base interactions energy: -457.518 where: short stacking energy: -200.227 Base-Backbone interact. energy: 0.431 local terms energy: -199.323164 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -525.735647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.735647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735647 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -177.833 Base-Backbone interact. energy: -0.453 local terms energy: -166.506683 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -430.836734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.836734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.836734 (E_RNA) where: Base-Base interactions energy: -273.221 where: short stacking energy: -119.673 Base-Backbone interact. energy: 1.129 local terms energy: -158.744269 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -20.917 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -369.359095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.359095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.359095 (E_RNA) where: Base-Base interactions energy: -221.403 where: short stacking energy: -115.536 Base-Backbone interact. energy: 1.192 local terms energy: -149.148129 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -861.999787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.999787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.999787 (E_RNA) where: Base-Base interactions energy: -622.080 where: short stacking energy: -258.189 Base-Backbone interact. energy: -3.510 local terms energy: -236.410133 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -823.312019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.312019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.312019 (E_RNA) where: Base-Base interactions energy: -581.682 where: short stacking energy: -243.326 Base-Backbone interact. energy: -2.036 local terms energy: -239.594900 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -734.649352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.649352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.649352 (E_RNA) where: Base-Base interactions energy: -504.449 where: short stacking energy: -219.964 Base-Backbone interact. energy: -1.477 local terms energy: -228.722762 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -726.947148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.947148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.947148 (E_RNA) where: Base-Base interactions energy: -510.859 where: short stacking energy: -232.351 Base-Backbone interact. energy: 0.070 local terms energy: -216.158016 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -721.472829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.472829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.472829 (E_RNA) where: Base-Base interactions energy: -514.381 where: short stacking energy: -217.851 Base-Backbone interact. energy: 5.086 local terms energy: -212.177356 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -718.409654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.409654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.409654 (E_RNA) where: Base-Base interactions energy: -511.793 where: short stacking energy: -207.867 Base-Backbone interact. energy: -0.198 local terms energy: -206.417928 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -46.081 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -639.372821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.372821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.372821 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -197.018 Base-Backbone interact. energy: -0.932 local terms energy: -203.850395 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -56.262 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -517.083613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083613 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -173.620 Base-Backbone interact. energy: -2.439 local terms energy: -168.963754 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -469.936978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.936978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.936978 (E_RNA) where: Base-Base interactions energy: -294.210 where: short stacking energy: -142.682 Base-Backbone interact. energy: -1.732 local terms energy: -173.995329 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -349.885981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.885981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.885981 (E_RNA) where: Base-Base interactions energy: -204.089 where: short stacking energy: -113.424 Base-Backbone interact. energy: 0.139 local terms energy: -145.936132 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -833.049393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.049393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.049393 (E_RNA) where: Base-Base interactions energy: -594.615 where: short stacking energy: -244.790 Base-Backbone interact. energy: -0.510 local terms energy: -237.924648 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -850.278717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.278717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.278717 (E_RNA) where: Base-Base interactions energy: -616.481 where: short stacking energy: -238.223 Base-Backbone interact. energy: -0.780 local terms energy: -233.017174 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -745.317130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.317130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.317130 (E_RNA) where: Base-Base interactions energy: -524.161 where: short stacking energy: -228.689 Base-Backbone interact. energy: -0.080 local terms energy: -221.076151 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -722.605322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.605322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.605322 (E_RNA) where: Base-Base interactions energy: -495.791 where: short stacking energy: -217.052 Base-Backbone interact. energy: -0.117 local terms energy: -226.696792 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -736.029435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.029435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.029435 (E_RNA) where: Base-Base interactions energy: -520.170 where: short stacking energy: -225.695 Base-Backbone interact. energy: -1.704 local terms energy: -214.155540 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -59.890 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -731.631482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.631482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.631482 (E_RNA) where: Base-Base interactions energy: -511.282 where: short stacking energy: -210.900 Base-Backbone interact. energy: 0.923 local terms energy: -221.272308 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -674.094703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.094703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.094703 (E_RNA) where: Base-Base interactions energy: -476.281 where: short stacking energy: -191.374 Base-Backbone interact. energy: -0.656 local terms energy: -197.157726 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -490.925461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.925461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.925461 (E_RNA) where: Base-Base interactions energy: -329.627 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.398 local terms energy: -160.899725 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -518.386512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386512 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -158.382 Base-Backbone interact. energy: 0.594 local terms energy: -169.912073 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -337.547191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.547191 (E_RNA) where: Base-Base interactions energy: -193.028 where: short stacking energy: -98.770 Base-Backbone interact. energy: 3.610 local terms energy: -148.129546 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -10.295 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -832.219713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.219713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.219713 (E_RNA) where: Base-Base interactions energy: -592.599 where: short stacking energy: -247.316 Base-Backbone interact. energy: -0.869 local terms energy: -238.752007 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -66.757 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -843.658462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.658462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.658462 (E_RNA) where: Base-Base interactions energy: -605.235 where: short stacking energy: -254.077 Base-Backbone interact. energy: 0.392 local terms energy: -238.815536 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -743.845508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.845508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.845508 (E_RNA) where: Base-Base interactions energy: -510.172 where: short stacking energy: -219.700 Base-Backbone interact. energy: -0.884 local terms energy: -232.789657 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -761.694051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.694051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.694051 (E_RNA) where: Base-Base interactions energy: -540.853 where: short stacking energy: -218.070 Base-Backbone interact. energy: -1.298 local terms energy: -219.542468 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -57.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -699.712528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.712528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.712528 (E_RNA) where: Base-Base interactions energy: -488.776 where: short stacking energy: -220.058 Base-Backbone interact. energy: -2.346 local terms energy: -208.590787 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -696.859786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.859786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.859786 (E_RNA) where: Base-Base interactions energy: -499.729 where: short stacking energy: -234.667 Base-Backbone interact. energy: 0.790 local terms energy: -197.920417 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -730.828025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.828025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.828025 (E_RNA) where: Base-Base interactions energy: -513.327 where: short stacking energy: -222.422 Base-Backbone interact. energy: -0.496 local terms energy: -217.005450 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -60.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -511.930825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.930825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930825 (E_RNA) where: Base-Base interactions energy: -334.238 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.606 local terms energy: -177.087085 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -494.220475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.220475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.220475 (E_RNA) where: Base-Base interactions energy: -326.329 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.978 local terms energy: -166.913800 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -34.590 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -374.708716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.708716 (E_RNA) where: Base-Base interactions energy: -229.968 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.321 local terms energy: -144.419019 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -821.475556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.475556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.475556 (E_RNA) where: Base-Base interactions energy: -579.459 where: short stacking energy: -236.311 Base-Backbone interact. energy: -3.705 local terms energy: -238.311810 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -60.845 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -847.864345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.864345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.864345 (E_RNA) where: Base-Base interactions energy: -616.547 where: short stacking energy: -253.357 Base-Backbone interact. energy: -1.346 local terms energy: -229.971040 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -756.117524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.117524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.117524 (E_RNA) where: Base-Base interactions energy: -533.123 where: short stacking energy: -233.538 Base-Backbone interact. energy: -1.245 local terms energy: -221.749924 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -761.447610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.447610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.447610 (E_RNA) where: Base-Base interactions energy: -545.962 where: short stacking energy: -215.246 Base-Backbone interact. energy: -2.454 local terms energy: -213.031892 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -54.471 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -710.165390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.165390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.165390 (E_RNA) where: Base-Base interactions energy: -487.813 where: short stacking energy: -215.520 Base-Backbone interact. energy: -1.238 local terms energy: -221.114553 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -63.306 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -667.654270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.654270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.654270 (E_RNA) where: Base-Base interactions energy: -453.137 where: short stacking energy: -200.774 Base-Backbone interact. energy: -0.698 local terms energy: -213.818859 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -713.123265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.123265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.123265 (E_RNA) where: Base-Base interactions energy: -492.969 where: short stacking energy: -210.597 Base-Backbone interact. energy: 0.475 local terms energy: -220.629813 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -57.671 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -461.512495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.512495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512495 (E_RNA) where: Base-Base interactions energy: -293.753 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.926 local terms energy: -166.834155 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -472.054479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.054479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.054479 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -124.707 Base-Backbone interact. energy: 0.466 local terms energy: -154.988269 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -348.858607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858607 (E_RNA) where: Base-Base interactions energy: -180.215 where: short stacking energy: -103.778 Base-Backbone interact. energy: 0.143 local terms energy: -168.786501 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -823.037572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.037572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.037572 (E_RNA) where: Base-Base interactions energy: -586.445 where: short stacking energy: -249.583 Base-Backbone interact. energy: -1.074 local terms energy: -235.518882 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -860.280940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.280940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.280940 (E_RNA) where: Base-Base interactions energy: -610.052 where: short stacking energy: -253.159 Base-Backbone interact. energy: -1.294 local terms energy: -248.935251 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -68.724 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -750.575234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.575234 (E_RNA) where: Base-Base interactions energy: -524.954 where: short stacking energy: -217.811 Base-Backbone interact. energy: -1.264 local terms energy: -224.357275 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -59.085 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -756.624780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.624780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.624780 (E_RNA) where: Base-Base interactions energy: -534.451 where: short stacking energy: -220.874 Base-Backbone interact. energy: -1.518 local terms energy: -220.656132 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -718.975883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.975883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.975883 (E_RNA) where: Base-Base interactions energy: -494.014 where: short stacking energy: -226.949 Base-Backbone interact. energy: -1.221 local terms energy: -223.741260 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -764.152759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.152759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.152759 (E_RNA) where: Base-Base interactions energy: -533.144 where: short stacking energy: -217.918 Base-Backbone interact. energy: 1.162 local terms energy: -232.170940 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -630.734481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.734481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.734481 (E_RNA) where: Base-Base interactions energy: -433.570 where: short stacking energy: -192.257 Base-Backbone interact. energy: 0.992 local terms energy: -198.156950 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -508.906048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.906048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.906048 (E_RNA) where: Base-Base interactions energy: -335.077 where: short stacking energy: -162.629 Base-Backbone interact. energy: -1.260 local terms energy: -172.568767 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -464.133267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.133267 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.567 local terms energy: -164.362886 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -370.238087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.238087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.238087 (E_RNA) where: Base-Base interactions energy: -218.518 where: short stacking energy: -97.510 Base-Backbone interact. energy: 1.312 local terms energy: -153.031804 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -868.389267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.389267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.389267 (E_RNA) where: Base-Base interactions energy: -635.819 where: short stacking energy: -265.600 Base-Backbone interact. energy: -0.656 local terms energy: -231.914489 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -820.567452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.567452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.567452 (E_RNA) where: Base-Base interactions energy: -591.631 where: short stacking energy: -249.139 Base-Backbone interact. energy: -0.693 local terms energy: -228.243489 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -62.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -746.199828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.199828 (E_RNA) where: Base-Base interactions energy: -524.050 where: short stacking energy: -212.455 Base-Backbone interact. energy: -2.282 local terms energy: -219.868223 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -730.447718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.447718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.447718 (E_RNA) where: Base-Base interactions energy: -517.496 where: short stacking energy: -213.758 Base-Backbone interact. energy: -0.951 local terms energy: -212.000718 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -53.343 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -754.423518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.423518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.423518 (E_RNA) where: Base-Base interactions energy: -537.260 where: short stacking energy: -224.831 Base-Backbone interact. energy: -1.256 local terms energy: -215.907459 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -689.849846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.849846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.849846 (E_RNA) where: Base-Base interactions energy: -463.324 where: short stacking energy: -218.951 Base-Backbone interact. energy: -0.515 local terms energy: -226.010564 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -623.111207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.111207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.111207 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -200.620 Base-Backbone interact. energy: -1.345 local terms energy: -192.884763 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -45.958 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -495.466351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466351 (E_RNA) where: Base-Base interactions energy: -319.693 where: short stacking energy: -155.530 Base-Backbone interact. energy: 2.807 local terms energy: -178.580412 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -32.730 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -463.061643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.061643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.061643 (E_RNA) where: Base-Base interactions energy: -301.402 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.155 local terms energy: -161.505210 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.252 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -382.128231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.128231 (E_RNA) where: Base-Base interactions energy: -221.839 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.371 local terms energy: -159.919136 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -18.466 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: 65 Temperature: 0.900000 Total energy: -884.223092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.223092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.223092 (E_RNA) where: Base-Base interactions energy: -636.301 where: short stacking energy: -257.057 Base-Backbone interact. energy: -0.287 local terms energy: -247.635272 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -834.908989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.908989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.908989 (E_RNA) where: Base-Base interactions energy: -611.182 where: short stacking energy: -261.704 Base-Backbone interact. energy: -0.539 local terms energy: -223.187545 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -750.480994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.480994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.480994 (E_RNA) where: Base-Base interactions energy: -534.016 where: short stacking energy: -229.352 Base-Backbone interact. energy: -2.230 local terms energy: -214.235149 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -59.063 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -763.864438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.864438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.864438 (E_RNA) where: Base-Base interactions energy: -535.105 where: short stacking energy: -223.274 Base-Backbone interact. energy: -1.350 local terms energy: -227.408815 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -686.419891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.419891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.419891 (E_RNA) where: Base-Base interactions energy: -484.381 where: short stacking energy: -208.729 Base-Backbone interact. energy: -0.129 local terms energy: -201.909389 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -658.451175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.451175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.451175 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -204.747 Base-Backbone interact. energy: -1.546 local terms energy: -204.879973 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -57.297 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -621.965699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.965699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.965699 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.289 local terms energy: -197.511258 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -534.045761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045761 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.126 local terms energy: -187.792268 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -502.030877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.030877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.030877 (E_RNA) where: Base-Base interactions energy: -337.743 where: short stacking energy: -151.138 Base-Backbone interact. energy: -1.620 local terms energy: -162.668248 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -426.993575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.993575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.993575 (E_RNA) where: Base-Base interactions energy: -288.033 where: short stacking energy: -125.496 Base-Backbone interact. energy: -0.443 local terms energy: -138.517616 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -12.616 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -851.882699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.882699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.882699 (E_RNA) where: Base-Base interactions energy: -608.486 where: short stacking energy: -256.272 Base-Backbone interact. energy: -1.377 local terms energy: -242.020215 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -841.036902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.036902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.036902 (E_RNA) where: Base-Base interactions energy: -611.152 where: short stacking energy: -250.157 Base-Backbone interact. energy: -0.431 local terms energy: -229.453384 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -62.259 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -770.245280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.245280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.245280 (E_RNA) where: Base-Base interactions energy: -548.266 where: short stacking energy: -230.611 Base-Backbone interact. energy: -2.048 local terms energy: -219.931250 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -761.228367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.228367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.228367 (E_RNA) where: Base-Base interactions energy: -531.457 where: short stacking energy: -231.551 Base-Backbone interact. energy: 0.513 local terms energy: -230.284757 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -58.776 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: 66 Temperature: 1.100000 Total energy: -686.898886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.898886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.898886 (E_RNA) where: Base-Base interactions energy: -486.898 where: short stacking energy: -216.789 Base-Backbone interact. energy: -1.839 local terms energy: -198.161756 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -54.367 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -682.077576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.077576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.077576 (E_RNA) where: Base-Base interactions energy: -488.751 where: short stacking energy: -193.046 Base-Backbone interact. energy: -0.201 local terms energy: -193.125162 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -556.625923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625923 (E_RNA) where: Base-Base interactions energy: -372.926 where: short stacking energy: -186.076 Base-Backbone interact. energy: -1.719 local terms energy: -181.980420 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -558.213727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213727 (E_RNA) where: Base-Base interactions energy: -392.601 where: short stacking energy: -172.422 Base-Backbone interact. energy: -1.901 local terms energy: -163.711857 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -544.131190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.131190 (E_RNA) where: Base-Base interactions energy: -348.659 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.326 local terms energy: -195.146681 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -42.844 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -351.225757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.225757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.225757 (E_RNA) where: Base-Base interactions energy: -220.861 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.090 local terms energy: -130.275139 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -858.338281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.338281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.338281 (E_RNA) where: Base-Base interactions energy: -612.628 where: short stacking energy: -257.144 Base-Backbone interact. energy: -0.668 local terms energy: -245.042346 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -834.340642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.340642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.340642 (E_RNA) where: Base-Base interactions energy: -599.837 where: short stacking energy: -249.270 Base-Backbone interact. energy: -0.486 local terms energy: -234.017066 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -790.439987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.439987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.439987 (E_RNA) where: Base-Base interactions energy: -565.513 where: short stacking energy: -229.911 Base-Backbone interact. energy: -1.049 local terms energy: -223.877929 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -760.121866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.121866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.121866 (E_RNA) where: Base-Base interactions energy: -527.125 where: short stacking energy: -224.562 Base-Backbone interact. energy: -0.635 local terms energy: -232.361439 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -61.266 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: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -676.212370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.212370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.212370 (E_RNA) where: Base-Base interactions energy: -471.684 where: short stacking energy: -219.230 Base-Backbone interact. energy: -0.014 local terms energy: -204.513792 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -662.071782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.071782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.071782 (E_RNA) where: Base-Base interactions energy: -465.276 where: short stacking energy: -212.318 Base-Backbone interact. energy: 1.463 local terms energy: -198.259189 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -545.938592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.938592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938592 (E_RNA) where: Base-Base interactions energy: -369.515 where: short stacking energy: -175.370 Base-Backbone interact. energy: -1.743 local terms energy: -174.680416 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -35.719 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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -559.507744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.507744 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.892 local terms energy: -168.007527 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -535.024292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024292 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -166.880 Base-Backbone interact. energy: 0.698 local terms energy: -171.906520 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -378.478053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.478053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478053 (E_RNA) where: Base-Base interactions energy: -209.848 where: short stacking energy: -101.076 Base-Backbone interact. energy: 0.591 local terms energy: -169.220306 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -22.917 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -866.916671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.916671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.916671 (E_RNA) where: Base-Base interactions energy: -622.908 where: short stacking energy: -255.994 Base-Backbone interact. energy: -0.940 local terms energy: -243.068771 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -851.631209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.631209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.631209 (E_RNA) where: Base-Base interactions energy: -615.163 where: short stacking energy: -251.284 Base-Backbone interact. energy: -2.177 local terms energy: -234.291062 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -775.659890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.659890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.659890 (E_RNA) where: Base-Base interactions energy: -572.024 where: short stacking energy: -230.154 Base-Backbone interact. energy: 0.844 local terms energy: -204.480397 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -771.122223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.122223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.122223 (E_RNA) where: Base-Base interactions energy: -546.648 where: short stacking energy: -225.541 Base-Backbone interact. energy: -1.671 local terms energy: -222.803356 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -701.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.718345 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -222.733 Base-Backbone interact. energy: -1.299 local terms energy: -219.306666 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -57.269 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: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -678.986042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.986042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.986042 (E_RNA) where: Base-Base interactions energy: -462.730 where: short stacking energy: -200.839 Base-Backbone interact. energy: -0.010 local terms energy: -216.246127 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -59.269 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -540.858197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.858197 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -177.255 Base-Backbone interact. energy: -0.987 local terms energy: -181.080667 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -474.423183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.423183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423183 (E_RNA) where: Base-Base interactions energy: -301.750 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.385 local terms energy: -172.288311 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -19.939 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -523.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700023 (E_RNA) where: Base-Base interactions energy: -326.678 where: short stacking energy: -150.760 Base-Backbone interact. energy: -2.025 local terms energy: -194.997087 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -28.225 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -363.691473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.691473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.691473 (E_RNA) where: Base-Base interactions energy: -212.836 where: short stacking energy: -109.584 Base-Backbone interact. energy: 3.209 local terms energy: -154.063952 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -867.937949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.937949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.937949 (E_RNA) where: Base-Base interactions energy: -637.054 where: short stacking energy: -251.952 Base-Backbone interact. energy: -1.741 local terms energy: -229.142200 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -832.903168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.903168 (E_RNA) where: Base-Base interactions energy: -595.871 where: short stacking energy: -247.991 Base-Backbone interact. energy: -1.178 local terms energy: -235.854125 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -781.009020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.009020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.009020 (E_RNA) where: Base-Base interactions energy: -570.471 where: short stacking energy: -241.129 Base-Backbone interact. energy: -0.010 local terms energy: -210.527977 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -767.144209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.144209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.144209 (E_RNA) where: Base-Base interactions energy: -541.975 where: short stacking energy: -222.873 Base-Backbone interact. energy: -1.271 local terms energy: -223.897459 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -727.598433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.598433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.598433 (E_RNA) where: Base-Base interactions energy: -497.949 where: short stacking energy: -241.146 Base-Backbone interact. energy: -1.187 local terms energy: -228.462130 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -61.783 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -699.717615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.717615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.717615 (E_RNA) where: Base-Base interactions energy: -497.086 where: short stacking energy: -196.892 Base-Backbone interact. energy: -0.311 local terms energy: -202.320013 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -540.376918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.376918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.376918 (E_RNA) where: Base-Base interactions energy: -351.615 where: short stacking energy: -162.736 Base-Backbone interact. energy: 1.539 local terms energy: -190.301355 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -573.487975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487975 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.517 local terms energy: -171.228122 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -37.130 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -473.444768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.444768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.444768 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.589 local terms energy: -166.425429 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -337.666295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.666295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666295 (E_RNA) where: Base-Base interactions energy: -206.769 where: short stacking energy: -105.722 Base-Backbone interact. energy: 0.628 local terms energy: -131.525836 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -876.121236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.121236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.121236 (E_RNA) where: Base-Base interactions energy: -634.224 where: short stacking energy: -255.186 Base-Backbone interact. energy: -0.932 local terms energy: -240.964572 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -827.215977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.215977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.215977 (E_RNA) where: Base-Base interactions energy: -607.451 where: short stacking energy: -249.573 Base-Backbone interact. energy: -0.538 local terms energy: -219.226239 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -793.138235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.138235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.138235 (E_RNA) where: Base-Base interactions energy: -578.064 where: short stacking energy: -234.189 Base-Backbone interact. energy: -0.539 local terms energy: -214.534728 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -60.140 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: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -775.050742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.050742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.050742 (E_RNA) where: Base-Base interactions energy: -559.819 where: short stacking energy: -234.840 Base-Backbone interact. energy: -1.367 local terms energy: -213.864884 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -711.825867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.825867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.825867 (E_RNA) where: Base-Base interactions energy: -499.170 where: short stacking energy: -219.141 Base-Backbone interact. energy: -1.399 local terms energy: -211.256946 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -698.073850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.073850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.073850 (E_RNA) where: Base-Base interactions energy: -490.759 where: short stacking energy: -206.547 Base-Backbone interact. energy: -1.264 local terms energy: -206.049964 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -593.220809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220809 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -185.991 Base-Backbone interact. energy: -1.301 local terms energy: -181.256666 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -43.214 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -555.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555184 (E_RNA) where: Base-Base interactions energy: -364.695 where: short stacking energy: -183.603 Base-Backbone interact. energy: -1.714 local terms energy: -189.146352 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -426.823972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.823972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.823972 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.695 local terms energy: -159.589863 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -23.613 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -349.250458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.250458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.250458 (E_RNA) where: Base-Base interactions energy: -201.201 where: short stacking energy: -107.615 Base-Backbone interact. energy: 1.086 local terms energy: -149.135493 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -863.103506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.103506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.103506 (E_RNA) where: Base-Base interactions energy: -633.692 where: short stacking energy: -265.939 Base-Backbone interact. energy: -2.306 local terms energy: -227.105708 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -68.207 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -822.697865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.697865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.697865 (E_RNA) where: Base-Base interactions energy: -578.410 where: short stacking energy: -257.731 Base-Backbone interact. energy: -0.817 local terms energy: -243.470953 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -774.731511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.731511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.731511 (E_RNA) where: Base-Base interactions energy: -561.860 where: short stacking energy: -242.937 Base-Backbone interact. energy: -0.588 local terms energy: -212.283895 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -770.562995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.562995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.562995 (E_RNA) where: Base-Base interactions energy: -564.146 where: short stacking energy: -226.661 Base-Backbone interact. energy: -1.522 local terms energy: -204.895090 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -713.011775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.011775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.011775 (E_RNA) where: Base-Base interactions energy: -494.979 where: short stacking energy: -206.450 Base-Backbone interact. energy: -1.255 local terms energy: -216.777809 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -698.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.421321 (E_RNA) where: Base-Base interactions energy: -481.187 where: short stacking energy: -213.789 Base-Backbone interact. energy: -3.507 local terms energy: -213.728089 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -631.198804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.198804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.198804 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -201.975 Base-Backbone interact. energy: 0.883 local terms energy: -209.212186 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -575.430386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430386 (E_RNA) where: Base-Base interactions energy: -383.864 where: short stacking energy: -171.341 Base-Backbone interact. energy: -1.044 local terms energy: -190.522111 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -350.308497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308497 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -105.673 Base-Backbone interact. energy: 4.894 local terms energy: -156.640686 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -348.982640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.982640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982640 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.865 local terms energy: -138.856916 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -17.767 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -865.191135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.191135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.191135 (E_RNA) where: Base-Base interactions energy: -631.858 where: short stacking energy: -251.231 Base-Backbone interact. energy: -1.249 local terms energy: -232.083435 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -59.842 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: 72 Temperature: 0.950000 Total energy: -827.087296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.087296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.087296 (E_RNA) where: Base-Base interactions energy: -580.940 where: short stacking energy: -235.286 Base-Backbone interact. energy: 1.663 local terms energy: -247.810278 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -64.228 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -779.064874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.064874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.064874 (E_RNA) where: Base-Base interactions energy: -551.580 where: short stacking energy: -229.977 Base-Backbone interact. energy: -1.288 local terms energy: -226.196809 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -63.873 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -776.692902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.692902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.692902 (E_RNA) where: Base-Base interactions energy: -566.509 where: short stacking energy: -225.392 Base-Backbone interact. energy: 0.657 local terms energy: -210.840504 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -697.167152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.167152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.167152 (E_RNA) where: Base-Base interactions energy: -485.481 where: short stacking energy: -204.529 Base-Backbone interact. energy: -0.474 local terms energy: -211.211961 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -54.443 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -687.476182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.476182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.476182 (E_RNA) where: Base-Base interactions energy: -482.699 where: short stacking energy: -208.115 Base-Backbone interact. energy: -0.142 local terms energy: -204.635221 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -49.485 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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -567.292098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292098 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.360 local terms energy: -189.533428 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -639.133557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.133557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.133557 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -192.122 Base-Backbone interact. energy: -2.764 local terms energy: -202.481080 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -53.915 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: 72 Temperature: 1.300000 Total energy: -391.787068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.787068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.787068 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -117.837 Base-Backbone interact. energy: -1.068 local terms energy: -155.862032 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -19.583 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -304.803881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.803881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.803881 (E_RNA) where: Base-Base interactions energy: -169.967 where: short stacking energy: -98.686 Base-Backbone interact. energy: 1.006 local terms energy: -135.842930 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -870.307577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.307577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.307577 (E_RNA) where: Base-Base interactions energy: -640.407 where: short stacking energy: -246.476 Base-Backbone interact. energy: -0.933 local terms energy: -228.967092 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -60.454 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -825.658845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.658845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.658845 (E_RNA) where: Base-Base interactions energy: -595.301 where: short stacking energy: -251.862 Base-Backbone interact. energy: -1.312 local terms energy: -229.045889 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -772.828396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.828396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.828396 (E_RNA) where: Base-Base interactions energy: -541.281 where: short stacking energy: -229.400 Base-Backbone interact. energy: -1.243 local terms energy: -230.303825 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -707.029475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.029475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.029475 (E_RNA) where: Base-Base interactions energy: -493.428 where: short stacking energy: -211.488 Base-Backbone interact. energy: -0.059 local terms energy: -213.542049 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -57.413 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -744.901504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.901504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.901504 (E_RNA) where: Base-Base interactions energy: -540.405 where: short stacking energy: -214.970 Base-Backbone interact. energy: -0.891 local terms energy: -203.605652 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -49.068 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -689.239644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.239644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.239644 (E_RNA) where: Base-Base interactions energy: -477.016 where: short stacking energy: -202.144 Base-Backbone interact. energy: -0.991 local terms energy: -211.232068 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -47.899 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: 73 Temperature: 1.200000 Total energy: -563.774398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.774398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.774398 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -164.498 Base-Backbone interact. energy: -1.191 local terms energy: -179.487640 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -606.157836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157836 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -178.189 Base-Backbone interact. energy: -0.103 local terms energy: -199.648236 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -499.329391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329391 (E_RNA) where: Base-Base interactions energy: -330.181 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.000 local terms energy: -169.147873 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -343.153276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.153276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.153276 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.780 local terms energy: -131.194474 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -14.924 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -863.238842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.238842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.238842 (E_RNA) where: Base-Base interactions energy: -608.591 where: short stacking energy: -251.549 Base-Backbone interact. energy: -0.585 local terms energy: -254.062952 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -63.226 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -824.260096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.260096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.260096 (E_RNA) where: Base-Base interactions energy: -591.659 where: short stacking energy: -258.707 Base-Backbone interact. energy: -1.319 local terms energy: -231.282919 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -783.090613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.090613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.090613 (E_RNA) where: Base-Base interactions energy: -555.813 where: short stacking energy: -225.445 Base-Backbone interact. energy: 1.869 local terms energy: -229.146384 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -60.775 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -762.129022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.129022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.129022 (E_RNA) where: Base-Base interactions energy: -546.624 where: short stacking energy: -236.030 Base-Backbone interact. energy: -0.913 local terms energy: -214.591922 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -56.314 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -747.460789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.460789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.460789 (E_RNA) where: Base-Base interactions energy: -534.641 where: short stacking energy: -205.457 Base-Backbone interact. energy: -3.169 local terms energy: -209.650781 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -713.310883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.310883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.310883 (E_RNA) where: Base-Base interactions energy: -494.128 where: short stacking energy: -204.871 Base-Backbone interact. energy: 0.947 local terms energy: -220.129391 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -55.322 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -647.185920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.185920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.185920 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -211.185 Base-Backbone interact. energy: -0.544 local terms energy: -199.416659 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -538.681354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.681354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681354 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.846 local terms energy: -177.966126 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -538.002492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002492 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -159.836 Base-Backbone interact. energy: 0.885 local terms energy: -170.370516 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -336.256258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.256258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.256258 (E_RNA) where: Base-Base interactions energy: -195.674 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.850 local terms energy: -139.731514 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -11.551 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: 75 Temperature: 0.900000 Total energy: -844.424133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.424133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.424133 (E_RNA) where: Base-Base interactions energy: -614.705 where: short stacking energy: -259.058 Base-Backbone interact. energy: -1.129 local terms energy: -228.589996 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -829.968326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.968326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.968326 (E_RNA) where: Base-Base interactions energy: -598.050 where: short stacking energy: -246.682 Base-Backbone interact. energy: 1.416 local terms energy: -233.334507 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -784.257303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.257303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.257303 (E_RNA) where: Base-Base interactions energy: -556.093 where: short stacking energy: -234.383 Base-Backbone interact. energy: -0.293 local terms energy: -227.871639 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -774.750151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.750151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.750151 (E_RNA) where: Base-Base interactions energy: -569.480 where: short stacking energy: -222.339 Base-Backbone interact. energy: -1.224 local terms energy: -204.046299 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -48.624 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -752.034558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.034558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.034558 (E_RNA) where: Base-Base interactions energy: -529.426 where: short stacking energy: -209.332 Base-Backbone interact. energy: 1.057 local terms energy: -223.665364 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -716.373180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.373180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.373180 (E_RNA) where: Base-Base interactions energy: -498.582 where: short stacking energy: -217.118 Base-Backbone interact. energy: -0.285 local terms energy: -217.506695 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -637.132299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.132299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.132299 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -192.281 Base-Backbone interact. energy: 7.707 local terms energy: -203.322716 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -520.549920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.549920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.549920 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.439 local terms energy: -169.211127 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -520.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.639501 (E_RNA) where: Base-Base interactions energy: -341.259 where: short stacking energy: -152.213 Base-Backbone interact. energy: 1.378 local terms energy: -180.758981 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -282.166391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.166391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.166391 (E_RNA) where: Base-Base interactions energy: -151.937 where: short stacking energy: -86.462 Base-Backbone interact. energy: 6.708 local terms energy: -136.937731 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -836.465186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.465186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.465186 (E_RNA) where: Base-Base interactions energy: -581.153 where: short stacking energy: -243.812 Base-Backbone interact. energy: -1.573 local terms energy: -253.738838 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -852.219128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.219128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.219128 (E_RNA) where: Base-Base interactions energy: -607.982 where: short stacking energy: -252.951 Base-Backbone interact. energy: -0.752 local terms energy: -243.485272 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -786.662828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.662828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.662828 (E_RNA) where: Base-Base interactions energy: -565.311 where: short stacking energy: -226.201 Base-Backbone interact. energy: 2.126 local terms energy: -223.478439 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -770.036763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.036763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.036763 (E_RNA) where: Base-Base interactions energy: -561.889 where: short stacking energy: -224.736 Base-Backbone interact. energy: -1.525 local terms energy: -206.623317 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -727.567233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.567233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.567233 (E_RNA) where: Base-Base interactions energy: -510.791 where: short stacking energy: -214.839 Base-Backbone interact. energy: -0.976 local terms energy: -215.801023 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -691.722795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.722795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.722795 (E_RNA) where: Base-Base interactions energy: -463.679 where: short stacking energy: -205.683 Base-Backbone interact. energy: 0.206 local terms energy: -228.250071 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -562.963733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963733 (E_RNA) where: Base-Base interactions energy: -354.761 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.283 local terms energy: -207.919529 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -41.614 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -601.550967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.550967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550967 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -193.356 Base-Backbone interact. energy: -1.720 local terms energy: -175.760130 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -527.456406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456406 (E_RNA) where: Base-Base interactions energy: -354.248 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.094 local terms energy: -173.114343 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -300.888074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.888074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.888074 (E_RNA) where: Base-Base interactions energy: -148.251 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.662 local terms energy: -151.975873 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -839.310171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.310171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.310171 (E_RNA) where: Base-Base interactions energy: -603.939 where: short stacking energy: -245.764 Base-Backbone interact. energy: -1.660 local terms energy: -233.712013 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -67.262 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -850.236742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.236742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.236742 (E_RNA) where: Base-Base interactions energy: -606.482 where: short stacking energy: -255.695 Base-Backbone interact. energy: -0.653 local terms energy: -243.101758 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -61.636 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -790.739802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.739802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.739802 (E_RNA) where: Base-Base interactions energy: -554.284 where: short stacking energy: -226.260 Base-Backbone interact. energy: -0.372 local terms energy: -236.084011 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -774.182949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.182949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.182949 (E_RNA) where: Base-Base interactions energy: -561.398 where: short stacking energy: -225.541 Base-Backbone interact. energy: 0.666 local terms energy: -213.450746 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -723.642679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.642679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.642679 (E_RNA) where: Base-Base interactions energy: -514.870 where: short stacking energy: -215.097 Base-Backbone interact. energy: 0.061 local terms energy: -208.833479 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -52.705 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -722.442539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.442539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.442539 (E_RNA) where: Base-Base interactions energy: -510.696 where: short stacking energy: -211.084 Base-Backbone interact. energy: 0.611 local terms energy: -212.357272 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -52.239 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -524.598347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598347 (E_RNA) where: Base-Base interactions energy: -343.021 where: short stacking energy: -159.675 Base-Backbone interact. energy: -1.527 local terms energy: -180.050710 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -591.537818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537818 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -176.635 Base-Backbone interact. energy: -0.544 local terms energy: -190.087646 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -53.789 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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -503.801277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.801277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801277 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -152.072 Base-Backbone interact. energy: -2.046 local terms energy: -174.346280 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -253.468985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.468985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.468985 (E_RNA) where: Base-Base interactions energy: -107.675 where: short stacking energy: -85.708 Base-Backbone interact. energy: 1.300 local terms energy: -147.094375 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -864.847086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.847086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.847086 (E_RNA) where: Base-Base interactions energy: -615.470 where: short stacking energy: -255.144 Base-Backbone interact. energy: 0.433 local terms energy: -249.809739 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -66.675 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -833.118053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.118053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.118053 (E_RNA) where: Base-Base interactions energy: -591.803 where: short stacking energy: -250.015 Base-Backbone interact. energy: -0.767 local terms energy: -240.547483 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -784.432185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.432185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.432185 (E_RNA) where: Base-Base interactions energy: -558.144 where: short stacking energy: -230.923 Base-Backbone interact. energy: -1.594 local terms energy: -224.693796 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -724.405141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.405141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.405141 (E_RNA) where: Base-Base interactions energy: -505.763 where: short stacking energy: -210.887 Base-Backbone interact. energy: -0.857 local terms energy: -217.785745 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -50.780 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -735.461039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.461039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.461039 (E_RNA) where: Base-Base interactions energy: -531.514 where: short stacking energy: -227.162 Base-Backbone interact. energy: -0.660 local terms energy: -203.286759 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -731.304195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.304195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.304195 (E_RNA) where: Base-Base interactions energy: -511.560 where: short stacking energy: -216.421 Base-Backbone interact. energy: -0.664 local terms energy: -219.080197 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -641.054407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.054407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.054407 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -200.707 Base-Backbone interact. energy: 0.677 local terms energy: -213.108524 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -550.972953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972953 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -174.417 Base-Backbone interact. energy: -1.010 local terms energy: -193.979376 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -487.573679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.573679 (E_RNA) where: Base-Base interactions energy: -318.558 where: short stacking energy: -149.387 Base-Backbone interact. energy: 1.779 local terms energy: -170.794545 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -265.690641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690641 (E_RNA) where: Base-Base interactions energy: -148.718 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.384 local terms energy: -116.589116 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -853.709330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.709330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.709330 (E_RNA) where: Base-Base interactions energy: -613.763 where: short stacking energy: -246.205 Base-Backbone interact. energy: -1.255 local terms energy: -238.691085 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -829.769029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.769029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.769029 (E_RNA) where: Base-Base interactions energy: -581.526 where: short stacking energy: -241.480 Base-Backbone interact. energy: -1.682 local terms energy: -246.561309 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -778.436686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.436686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.436686 (E_RNA) where: Base-Base interactions energy: -553.115 where: short stacking energy: -238.918 Base-Backbone interact. energy: -0.854 local terms energy: -224.467471 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -55.391 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: 79 Temperature: 1.050000 Total energy: -725.940876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.940876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.940876 (E_RNA) where: Base-Base interactions energy: -501.884 where: short stacking energy: -197.267 Base-Backbone interact. energy: -1.819 local terms energy: -222.238271 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -700.524552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.524552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.524552 (E_RNA) where: Base-Base interactions energy: -500.133 where: short stacking energy: -204.757 Base-Backbone interact. energy: -0.074 local terms energy: -200.317647 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -46.937 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -716.692956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.692956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.692956 (E_RNA) where: Base-Base interactions energy: -502.452 where: short stacking energy: -206.907 Base-Backbone interact. energy: 0.168 local terms energy: -214.408444 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -54.765 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: 79 Temperature: 1.200000 Total energy: -655.582380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.582380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.582380 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -206.016 Base-Backbone interact. energy: 0.643 local terms energy: -213.842314 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -51.431 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -543.899171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.899171 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -184.535 Base-Backbone interact. energy: -0.521 local terms energy: -183.873776 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -43.278 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -479.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483008 (E_RNA) where: Base-Base interactions energy: -299.537 where: short stacking energy: -149.161 Base-Backbone interact. energy: -1.860 local terms energy: -178.086240 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -29.540 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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -285.081765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.081765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.081765 (E_RNA) where: Base-Base interactions energy: -157.566 where: short stacking energy: -95.756 Base-Backbone interact. energy: 0.242 local terms energy: -127.758049 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -848.216629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.216629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.216629 (E_RNA) where: Base-Base interactions energy: -603.826 where: short stacking energy: -245.117 Base-Backbone interact. energy: -0.651 local terms energy: -243.739919 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -824.526560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.526560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.526560 (E_RNA) where: Base-Base interactions energy: -582.696 where: short stacking energy: -247.491 Base-Backbone interact. energy: -1.228 local terms energy: -240.602621 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -66.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -784.054926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.054926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.054926 (E_RNA) where: Base-Base interactions energy: -558.124 where: short stacking energy: -251.243 Base-Backbone interact. energy: -0.825 local terms energy: -225.105927 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -738.482514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.482514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.482514 (E_RNA) where: Base-Base interactions energy: -520.577 where: short stacking energy: -219.971 Base-Backbone interact. energy: -0.201 local terms energy: -217.704994 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -698.940043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.940043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.940043 (E_RNA) where: Base-Base interactions energy: -498.354 where: short stacking energy: -203.325 Base-Backbone interact. energy: 0.307 local terms energy: -200.892649 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -44.897 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -730.804745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.804745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804745 (E_RNA) where: Base-Base interactions energy: -532.604 where: short stacking energy: -211.492 Base-Backbone interact. energy: -1.069 local terms energy: -197.132329 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -57.666 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -635.939938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.939938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.939938 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -193.303 Base-Backbone interact. energy: -0.393 local terms energy: -198.067570 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -569.594580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594580 (E_RNA) where: Base-Base interactions energy: -368.934 where: short stacking energy: -177.713 Base-Backbone interact. energy: -1.116 local terms energy: -199.544100 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -513.667525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.667525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.667525 (E_RNA) where: Base-Base interactions energy: -343.011 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.990 local terms energy: -169.666248 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -268.434354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.434354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.434354 (E_RNA) where: Base-Base interactions energy: -140.308 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.773 local terms energy: -127.354090 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -866.708386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.708386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.708386 (E_RNA) where: Base-Base interactions energy: -623.001 where: short stacking energy: -250.142 Base-Backbone interact. energy: -1.318 local terms energy: -242.389658 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -832.359133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.359133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.359133 (E_RNA) where: Base-Base interactions energy: -589.783 where: short stacking energy: -248.625 Base-Backbone interact. energy: -1.403 local terms energy: -241.173521 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -73.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -771.542760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.542760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.542760 (E_RNA) where: Base-Base interactions energy: -545.414 where: short stacking energy: -225.729 Base-Backbone interact. energy: -0.337 local terms energy: -225.791144 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -55.805 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -767.860024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.860024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.860024 (E_RNA) where: Base-Base interactions energy: -544.368 where: short stacking energy: -226.637 Base-Backbone interact. energy: -2.494 local terms energy: -220.997899 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -700.462951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.462951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.462951 (E_RNA) where: Base-Base interactions energy: -496.647 where: short stacking energy: -218.560 Base-Backbone interact. energy: -1.320 local terms energy: -202.495967 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -705.066633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.066633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.066633 (E_RNA) where: Base-Base interactions energy: -510.622 where: short stacking energy: -200.463 Base-Backbone interact. energy: 2.642 local terms energy: -197.086511 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -644.540937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.540937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.540937 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -211.226 Base-Backbone interact. energy: -0.460 local terms energy: -201.525316 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -561.308389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.308389 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.477 local terms energy: -165.938152 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -508.188992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.188992 (E_RNA) where: Base-Base interactions energy: -339.641 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.732 local terms energy: -167.816187 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -282.532460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532460 (E_RNA) where: Base-Base interactions energy: -143.637 where: short stacking energy: -88.536 Base-Backbone interact. energy: 2.480 local terms energy: -141.375682 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -870.679266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.679266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.679266 (E_RNA) where: Base-Base interactions energy: -625.955 where: short stacking energy: -254.267 Base-Backbone interact. energy: -0.777 local terms energy: -243.947746 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -838.371923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.371923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.371923 (E_RNA) where: Base-Base interactions energy: -586.711 where: short stacking energy: -255.398 Base-Backbone interact. energy: -1.372 local terms energy: -250.288439 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -760.015905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.015905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.015905 (E_RNA) where: Base-Base interactions energy: -510.676 where: short stacking energy: -212.576 Base-Backbone interact. energy: -1.252 local terms energy: -248.088205 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -62.325 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -753.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.842230 (E_RNA) where: Base-Base interactions energy: -534.943 where: short stacking energy: -224.440 Base-Backbone interact. energy: -1.833 local terms energy: -217.066953 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -57.516 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -737.517445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.517445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.517445 (E_RNA) where: Base-Base interactions energy: -533.640 where: short stacking energy: -212.910 Base-Backbone interact. energy: 2.409 local terms energy: -206.286310 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -707.224470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.224470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.224470 (E_RNA) where: Base-Base interactions energy: -497.695 where: short stacking energy: -196.340 Base-Backbone interact. energy: -1.312 local terms energy: -208.217848 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -634.780398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.780398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.780398 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -190.656 Base-Backbone interact. energy: -1.518 local terms energy: -195.137984 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -567.969892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.969892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.969892 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -172.770 Base-Backbone interact. energy: 0.383 local terms energy: -189.288631 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -41.688 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -549.950128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950128 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.867 local terms energy: -182.055615 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -308.160482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.160482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.160482 (E_RNA) where: Base-Base interactions energy: -174.297 where: short stacking energy: -101.191 Base-Backbone interact. energy: 2.125 local terms energy: -135.988238 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -865.290918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.290918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.290918 (E_RNA) where: Base-Base interactions energy: -619.415 where: short stacking energy: -258.720 Base-Backbone interact. energy: -0.576 local terms energy: -245.299906 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -820.457768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.457768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.457768 (E_RNA) where: Base-Base interactions energy: -583.312 where: short stacking energy: -240.833 Base-Backbone interact. energy: -0.757 local terms energy: -236.388340 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -761.904186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.904186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.904186 (E_RNA) where: Base-Base interactions energy: -535.768 where: short stacking energy: -228.439 Base-Backbone interact. energy: -0.239 local terms energy: -225.897234 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -728.524702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.524702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.524702 (E_RNA) where: Base-Base interactions energy: -518.769 where: short stacking energy: -227.337 Base-Backbone interact. energy: -1.512 local terms energy: -208.243542 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -56.320 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -733.617005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.617005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.617005 (E_RNA) where: Base-Base interactions energy: -523.632 where: short stacking energy: -205.513 Base-Backbone interact. energy: -3.456 local terms energy: -206.529554 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -703.868230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.868230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.868230 (E_RNA) where: Base-Base interactions energy: -502.070 where: short stacking energy: -217.106 Base-Backbone interact. energy: -2.320 local terms energy: -199.477897 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -675.575119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.575119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.575119 (E_RNA) where: Base-Base interactions energy: -477.305 where: short stacking energy: -192.361 Base-Backbone interact. energy: 0.377 local terms energy: -198.646974 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -602.444737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444737 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.357 local terms energy: -196.525617 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -582.261221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.261221 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -194.116 Base-Backbone interact. energy: 1.045 local terms energy: -183.732409 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -218.256277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.256277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.256277 (E_RNA) where: Base-Base interactions energy: -93.086 where: short stacking energy: -66.924 Base-Backbone interact. energy: -0.386 local terms energy: -124.784456 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -21.705 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: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -847.095472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.095472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.095472 (E_RNA) where: Base-Base interactions energy: -593.018 where: short stacking energy: -238.821 Base-Backbone interact. energy: -0.631 local terms energy: -253.445719 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -67.988 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -827.895736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.895736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.895736 (E_RNA) where: Base-Base interactions energy: -596.146 where: short stacking energy: -247.883 Base-Backbone interact. energy: -1.408 local terms energy: -230.341651 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -61.968 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -759.086961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.086961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.086961 (E_RNA) where: Base-Base interactions energy: -521.834 where: short stacking energy: -207.104 Base-Backbone interact. energy: -1.164 local terms energy: -236.089162 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -57.111 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -750.230419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.230419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.230419 (E_RNA) where: Base-Base interactions energy: -515.199 where: short stacking energy: -205.492 Base-Backbone interact. energy: -1.367 local terms energy: -233.664343 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -727.512797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.512797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.512797 (E_RNA) where: Base-Base interactions energy: -510.845 where: short stacking energy: -211.271 Base-Backbone interact. energy: -0.939 local terms energy: -215.728024 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -701.756425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.756425 (E_RNA) where: Base-Base interactions energy: -512.819 where: short stacking energy: -218.558 Base-Backbone interact. energy: 0.397 local terms energy: -189.334336 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -676.390531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.390531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.390531 (E_RNA) where: Base-Base interactions energy: -483.091 where: short stacking energy: -205.120 Base-Backbone interact. energy: -0.870 local terms energy: -192.429914 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -608.230175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.230175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.230175 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.230 local terms energy: -205.704232 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -505.608999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.608999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608999 (E_RNA) where: Base-Base interactions energy: -350.406 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.783 local terms energy: -154.419692 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -33.521 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -301.902957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.902957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.902957 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -95.620 Base-Backbone interact. energy: 1.215 local terms energy: -147.512008 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -838.496781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.496781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.496781 (E_RNA) where: Base-Base interactions energy: -592.666 where: short stacking energy: -245.658 Base-Backbone interact. energy: -1.370 local terms energy: -244.460686 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -65.305 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -831.427064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.427064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.427064 (E_RNA) where: Base-Base interactions energy: -590.582 where: short stacking energy: -254.421 Base-Backbone interact. energy: -2.145 local terms energy: -238.699709 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -66.206 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -765.888560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.888560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.888560 (E_RNA) where: Base-Base interactions energy: -542.797 where: short stacking energy: -243.123 Base-Backbone interact. energy: 0.256 local terms energy: -223.346918 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -749.093260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.093260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.093260 (E_RNA) where: Base-Base interactions energy: -512.502 where: short stacking energy: -222.433 Base-Backbone interact. energy: -0.465 local terms energy: -236.126774 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -59.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -709.569367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.569367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.569367 (E_RNA) where: Base-Base interactions energy: -495.746 where: short stacking energy: -184.585 Base-Backbone interact. energy: -1.198 local terms energy: -212.625399 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -676.548535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.548535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.548535 (E_RNA) where: Base-Base interactions energy: -481.732 where: short stacking energy: -196.582 Base-Backbone interact. energy: -0.819 local terms energy: -193.997650 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -690.778861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.778861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.778861 (E_RNA) where: Base-Base interactions energy: -481.338 where: short stacking energy: -218.277 Base-Backbone interact. energy: 0.028 local terms energy: -209.469192 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -545.675237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.675237 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.972 local terms energy: -183.747737 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -517.735179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.735179 (E_RNA) where: Base-Base interactions energy: -351.563 where: short stacking energy: -169.977 Base-Backbone interact. energy: -1.497 local terms energy: -164.675015 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -35.740 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -311.758074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.758074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.758074 (E_RNA) where: Base-Base interactions energy: -177.191 where: short stacking energy: -92.593 Base-Backbone interact. energy: 0.956 local terms energy: -135.523242 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: 2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -845.659123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.659123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.659123 (E_RNA) where: Base-Base interactions energy: -603.118 where: short stacking energy: -258.780 Base-Backbone interact. energy: -2.023 local terms energy: -240.518512 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -835.373498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.373498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.373498 (E_RNA) where: Base-Base interactions energy: -611.580 where: short stacking energy: -252.182 Base-Backbone interact. energy: 0.882 local terms energy: -224.675595 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -757.070057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.070057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.070057 (E_RNA) where: Base-Base interactions energy: -517.872 where: short stacking energy: -209.976 Base-Backbone interact. energy: -1.868 local terms energy: -237.330534 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -753.108353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.108353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.108353 (E_RNA) where: Base-Base interactions energy: -533.068 where: short stacking energy: -234.506 Base-Backbone interact. energy: -0.540 local terms energy: -219.500448 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -707.271814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.271814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.271814 (E_RNA) where: Base-Base interactions energy: -487.892 where: short stacking energy: -205.576 Base-Backbone interact. energy: 1.750 local terms energy: -221.129973 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -708.544994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.544994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.544994 (E_RNA) where: Base-Base interactions energy: -485.765 where: short stacking energy: -188.749 Base-Backbone interact. energy: -0.863 local terms energy: -221.917785 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -688.535586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.535586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.535586 (E_RNA) where: Base-Base interactions energy: -481.085 where: short stacking energy: -214.016 Base-Backbone interact. energy: 1.005 local terms energy: -208.455484 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -517.722448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.722448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.722448 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.757 local terms energy: -168.831130 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -490.856131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856131 (E_RNA) where: Base-Base interactions energy: -328.736 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.976 local terms energy: -161.144271 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -34.425 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -288.699253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.699253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.699253 (E_RNA) where: Base-Base interactions energy: -141.702 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.856 local terms energy: -146.141335 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -24.824 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -855.608811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.608811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.608811 (E_RNA) where: Base-Base interactions energy: -627.247 where: short stacking energy: -258.269 Base-Backbone interact. energy: -2.062 local terms energy: -226.299798 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -824.924481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.924481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.924481 (E_RNA) where: Base-Base interactions energy: -582.627 where: short stacking energy: -252.906 Base-Backbone interact. energy: -1.805 local terms energy: -240.492284 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -760.923980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.923980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.923980 (E_RNA) where: Base-Base interactions energy: -525.100 where: short stacking energy: -224.906 Base-Backbone interact. energy: -0.281 local terms energy: -235.542199 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -56.503 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -746.852199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.852199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.852199 (E_RNA) where: Base-Base interactions energy: -515.532 where: short stacking energy: -210.588 Base-Backbone interact. energy: 0.072 local terms energy: -231.392331 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -741.511523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.511523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.511523 (E_RNA) where: Base-Base interactions energy: -540.811 where: short stacking energy: -211.936 Base-Backbone interact. energy: -1.049 local terms energy: -199.651394 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -740.392124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.392124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.392124 (E_RNA) where: Base-Base interactions energy: -531.517 where: short stacking energy: -232.850 Base-Backbone interact. energy: -0.699 local terms energy: -208.175307 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -711.734202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.734202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.734202 (E_RNA) where: Base-Base interactions energy: -504.402 where: short stacking energy: -212.619 Base-Backbone interact. energy: -0.819 local terms energy: -206.513694 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -51.983 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -540.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485851 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -174.489 Base-Backbone interact. energy: -1.122 local terms energy: -173.578708 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -456.597734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.597734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.597734 (E_RNA) where: Base-Base interactions energy: -308.668 where: short stacking energy: -162.719 Base-Backbone interact. energy: -1.217 local terms energy: -146.712216 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -298.992146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.992146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.992146 (E_RNA) where: Base-Base interactions energy: -161.265 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.432 local terms energy: -137.295260 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -1.942 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -839.414665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.414665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.414665 (E_RNA) where: Base-Base interactions energy: -588.733 where: short stacking energy: -256.322 Base-Backbone interact. energy: -1.785 local terms energy: -248.897343 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -69.275 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -848.590232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.590232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.590232 (E_RNA) where: Base-Base interactions energy: -619.308 where: short stacking energy: -269.454 Base-Backbone interact. energy: -1.622 local terms energy: -227.660149 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -66.355 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -753.894289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.894289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.894289 (E_RNA) where: Base-Base interactions energy: -525.017 where: short stacking energy: -231.549 Base-Backbone interact. energy: 0.436 local terms energy: -229.312919 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -51.214 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -754.648875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.648875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.648875 (E_RNA) where: Base-Base interactions energy: -540.045 where: short stacking energy: -221.288 Base-Backbone interact. energy: 1.994 local terms energy: -216.598051 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -726.018992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.018992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.018992 (E_RNA) where: Base-Base interactions energy: -520.601 where: short stacking energy: -206.652 Base-Backbone interact. energy: -1.454 local terms energy: -203.963301 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -728.436247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.436247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.436247 (E_RNA) where: Base-Base interactions energy: -500.821 where: short stacking energy: -221.035 Base-Backbone interact. energy: -0.635 local terms energy: -226.980677 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -57.255 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: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -694.559605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.559605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.559605 (E_RNA) where: Base-Base interactions energy: -483.602 where: short stacking energy: -208.325 Base-Backbone interact. energy: -1.395 local terms energy: -209.562709 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -542.223292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.223292 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -181.681 Base-Backbone interact. energy: -0.669 local terms energy: -178.921422 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -469.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.920215 (E_RNA) where: Base-Base interactions energy: -305.428 where: short stacking energy: -148.125 Base-Backbone interact. energy: 2.962 local terms energy: -167.453996 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -310.280857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.280857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.280857 (E_RNA) where: Base-Base interactions energy: -189.198 where: short stacking energy: -109.478 Base-Backbone interact. energy: 0.348 local terms energy: -121.430635 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -857.670079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.670079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.670079 (E_RNA) where: Base-Base interactions energy: -614.617 where: short stacking energy: -263.712 Base-Backbone interact. energy: -0.410 local terms energy: -242.643509 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -830.872356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.872356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.872356 (E_RNA) where: Base-Base interactions energy: -588.142 where: short stacking energy: -245.123 Base-Backbone interact. energy: -2.086 local terms energy: -240.643587 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -747.201206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.201206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.201206 (E_RNA) where: Base-Base interactions energy: -525.365 where: short stacking energy: -225.830 Base-Backbone interact. energy: -1.535 local terms energy: -220.301124 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -737.015102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.015102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.015102 (E_RNA) where: Base-Base interactions energy: -519.465 where: short stacking energy: -219.718 Base-Backbone interact. energy: -0.348 local terms energy: -217.201572 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -711.235473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.235473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.235473 (E_RNA) where: Base-Base interactions energy: -508.447 where: short stacking energy: -216.265 Base-Backbone interact. energy: -0.908 local terms energy: -201.880435 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -713.370102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.370102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.370102 (E_RNA) where: Base-Base interactions energy: -497.905 where: short stacking energy: -197.452 Base-Backbone interact. energy: 0.570 local terms energy: -216.034953 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -62.032 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -751.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.671601 (E_RNA) where: Base-Base interactions energy: -536.360 where: short stacking energy: -233.306 Base-Backbone interact. energy: 0.001 local terms energy: -215.312696 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -529.104672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104672 (E_RNA) where: Base-Base interactions energy: -342.089 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.578 local terms energy: -186.437321 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -582.949761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949761 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -172.609 Base-Backbone interact. energy: -1.022 local terms energy: -188.047541 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -332.728983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.728983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.728983 (E_RNA) where: Base-Base interactions energy: -182.678 where: short stacking energy: -102.751 Base-Backbone interact. energy: 0.490 local terms energy: -150.541197 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -835.503189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.503189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.503189 (E_RNA) where: Base-Base interactions energy: -594.843 where: short stacking energy: -247.483 Base-Backbone interact. energy: -2.548 local terms energy: -238.111624 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -69.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -836.579871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.579871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.579871 (E_RNA) where: Base-Base interactions energy: -587.877 where: short stacking energy: -244.598 Base-Backbone interact. energy: 1.922 local terms energy: -250.624597 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -770.051234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.051234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.051234 (E_RNA) where: Base-Base interactions energy: -546.389 where: short stacking energy: -239.789 Base-Backbone interact. energy: 0.845 local terms energy: -224.507771 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -753.499082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.499082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.499082 (E_RNA) where: Base-Base interactions energy: -528.691 where: short stacking energy: -239.440 Base-Backbone interact. energy: -0.190 local terms energy: -224.617834 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -58.035 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -719.084645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.084645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.084645 (E_RNA) where: Base-Base interactions energy: -512.456 where: short stacking energy: -221.086 Base-Backbone interact. energy: -1.735 local terms energy: -204.893904 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -706.880096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.880096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.880096 (E_RNA) where: Base-Base interactions energy: -500.830 where: short stacking energy: -203.476 Base-Backbone interact. energy: -1.685 local terms energy: -204.365910 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -45.460 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -721.063260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.063260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.063260 (E_RNA) where: Base-Base interactions energy: -528.624 where: short stacking energy: -230.027 Base-Backbone interact. energy: -0.805 local terms energy: -191.634332 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -521.193057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.193057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.193057 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -144.492 Base-Backbone interact. energy: -1.913 local terms energy: -171.815377 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -533.537182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.537182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.537182 (E_RNA) where: Base-Base interactions energy: -355.048 where: short stacking energy: -163.750 Base-Backbone interact. energy: 0.950 local terms energy: -179.439175 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -312.471706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.471706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.471706 (E_RNA) where: Base-Base interactions energy: -185.738 where: short stacking energy: -92.385 Base-Backbone interact. energy: 1.029 local terms energy: -127.762554 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -867.940440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.940440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.940440 (E_RNA) where: Base-Base interactions energy: -608.517 where: short stacking energy: -263.192 Base-Backbone interact. energy: -1.937 local terms energy: -257.485952 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -71.049 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -791.395212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.395212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.395212 (E_RNA) where: Base-Base interactions energy: -549.752 where: short stacking energy: -233.454 Base-Backbone interact. energy: 1.595 local terms energy: -243.238321 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -819.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.269115 (E_RNA) where: Base-Base interactions energy: -575.697 where: short stacking energy: -253.594 Base-Backbone interact. energy: -1.484 local terms energy: -242.088429 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -749.615737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.615737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.615737 (E_RNA) where: Base-Base interactions energy: -525.320 where: short stacking energy: -214.404 Base-Backbone interact. energy: 1.143 local terms energy: -225.438438 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -59.768 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -721.383942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.383942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.383942 (E_RNA) where: Base-Base interactions energy: -513.886 where: short stacking energy: -200.947 Base-Backbone interact. energy: -1.766 local terms energy: -205.732075 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -716.611115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.611115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.611115 (E_RNA) where: Base-Base interactions energy: -501.837 where: short stacking energy: -205.935 Base-Backbone interact. energy: -0.830 local terms energy: -213.944505 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -688.699780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.699780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.699780 (E_RNA) where: Base-Base interactions energy: -490.630 where: short stacking energy: -216.906 Base-Backbone interact. energy: -0.457 local terms energy: -197.613157 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -561.951198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.951198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951198 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -186.679 Base-Backbone interact. energy: -2.446 local terms energy: -173.934358 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -459.474314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.474314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.474314 (E_RNA) where: Base-Base interactions energy: -293.302 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.088 local terms energy: -166.084143 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -341.953679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.953679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.953679 (E_RNA) where: Base-Base interactions energy: -179.593 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.207 local terms energy: -162.153893 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -24.975 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -861.164284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.164284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.164284 (E_RNA) where: Base-Base interactions energy: -604.496 where: short stacking energy: -260.683 Base-Backbone interact. energy: -1.679 local terms energy: -254.988896 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -68.672 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -790.138313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.138313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.138313 (E_RNA) where: Base-Base interactions energy: -562.748 where: short stacking energy: -232.874 Base-Backbone interact. energy: -0.773 local terms energy: -226.618093 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -818.694227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.694227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.694227 (E_RNA) where: Base-Base interactions energy: -581.741 where: short stacking energy: -253.576 Base-Backbone interact. energy: -1.075 local terms energy: -235.877826 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -64.100 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -752.749139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.749139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.749139 (E_RNA) where: Base-Base interactions energy: -533.338 where: short stacking energy: -221.334 Base-Backbone interact. energy: -0.737 local terms energy: -218.673869 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -736.595399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.595399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.595399 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -205.894 Base-Backbone interact. energy: -1.529 local terms energy: -215.636198 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -53.443 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -686.150278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.150278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.150278 (E_RNA) where: Base-Base interactions energy: -488.253 where: short stacking energy: -198.028 Base-Backbone interact. energy: -0.635 local terms energy: -197.262110 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -50.843 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -666.097998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.097998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.097998 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -200.275 Base-Backbone interact. energy: -0.729 local terms energy: -214.160367 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -50.309 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -553.151575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151575 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -166.736 Base-Backbone interact. energy: -2.010 local terms energy: -175.112036 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -491.185976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.185976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185976 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -158.586 Base-Backbone interact. energy: -1.085 local terms energy: -171.985732 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -34.054 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: 92 Temperature: 1.350000 Total energy: -367.761859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.761859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.761859 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.462 local terms energy: -130.273135 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -843.589713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.589713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.589713 (E_RNA) where: Base-Base interactions energy: -602.610 where: short stacking energy: -256.683 Base-Backbone interact. energy: -0.731 local terms energy: -240.248324 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -816.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.117747 (E_RNA) where: Base-Base interactions energy: -580.491 where: short stacking energy: -242.193 Base-Backbone interact. energy: 0.899 local terms energy: -236.526022 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -62.259 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -791.545686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.545686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.545686 (E_RNA) where: Base-Base interactions energy: -560.497 where: short stacking energy: -235.846 Base-Backbone interact. energy: -1.303 local terms energy: -229.745854 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -764.022164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.022164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.022164 (E_RNA) where: Base-Base interactions energy: -549.172 where: short stacking energy: -236.426 Base-Backbone interact. energy: -0.784 local terms energy: -214.065707 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -725.643362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.643362 (E_RNA) where: Base-Base interactions energy: -516.606 where: short stacking energy: -207.705 Base-Backbone interact. energy: -1.398 local terms energy: -207.639373 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -47.152 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -722.884303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.884303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.884303 (E_RNA) where: Base-Base interactions energy: -517.839 where: short stacking energy: -228.106 Base-Backbone interact. energy: -0.882 local terms energy: -204.163787 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -63.101 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: 93 Temperature: 1.200000 Total energy: -663.537856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.537856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.537856 (E_RNA) where: Base-Base interactions energy: -451.595 where: short stacking energy: -206.561 Base-Backbone interact. energy: -0.758 local terms energy: -211.185271 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -526.237502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237502 (E_RNA) where: Base-Base interactions energy: -337.397 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.262 local terms energy: -188.578225 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -521.054882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.054882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.054882 (E_RNA) where: Base-Base interactions energy: -340.775 where: short stacking energy: -144.755 Base-Backbone interact. energy: -1.225 local terms energy: -179.055111 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -22.643 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -371.252581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.252581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.252581 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -123.621 Base-Backbone interact. energy: -1.113 local terms energy: -142.302255 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -845.484971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.484971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.484971 (E_RNA) where: Base-Base interactions energy: -603.571 where: short stacking energy: -254.989 Base-Backbone interact. energy: -1.257 local terms energy: -240.657225 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -834.603304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.603304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.603304 (E_RNA) where: Base-Base interactions energy: -585.471 where: short stacking energy: -257.224 Base-Backbone interact. energy: 0.800 local terms energy: -249.931717 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -766.051251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.051251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.051251 (E_RNA) where: Base-Base interactions energy: -547.260 where: short stacking energy: -234.777 Base-Backbone interact. energy: -0.544 local terms energy: -218.247314 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -60.785 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -756.165508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.165508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.165508 (E_RNA) where: Base-Base interactions energy: -529.364 where: short stacking energy: -238.221 Base-Backbone interact. energy: -1.281 local terms energy: -225.520123 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -765.084337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.084337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.084337 (E_RNA) where: Base-Base interactions energy: -540.739 where: short stacking energy: -237.584 Base-Backbone interact. energy: -1.495 local terms energy: -222.849556 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -63.468 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -699.170403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.170403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.170403 (E_RNA) where: Base-Base interactions energy: -487.652 where: short stacking energy: -213.750 Base-Backbone interact. energy: -1.309 local terms energy: -210.208692 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -671.045712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.045712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.045712 (E_RNA) where: Base-Base interactions energy: -476.047 where: short stacking energy: -187.540 Base-Backbone interact. energy: -1.793 local terms energy: -193.205796 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.461 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -552.451663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451663 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -188.452 Base-Backbone interact. energy: 1.420 local terms energy: -178.541815 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -42.886 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -558.954413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954413 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -179.430 Base-Backbone interact. energy: 1.138 local terms energy: -185.019495 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -382.184888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.184888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.184888 (E_RNA) where: Base-Base interactions energy: -243.661 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.870 local terms energy: -137.654008 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -15.882 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -834.183257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.183257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.183257 (E_RNA) where: Base-Base interactions energy: -596.167 where: short stacking energy: -247.940 Base-Backbone interact. energy: -1.551 local terms energy: -236.464657 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -65.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -839.460045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.460045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.460045 (E_RNA) where: Base-Base interactions energy: -588.827 where: short stacking energy: -250.153 Base-Backbone interact. energy: -2.784 local terms energy: -247.849438 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -762.266357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.266357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.266357 (E_RNA) where: Base-Base interactions energy: -519.246 where: short stacking energy: -221.834 Base-Backbone interact. energy: -0.816 local terms energy: -242.204936 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -772.694439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.694439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.694439 (E_RNA) where: Base-Base interactions energy: -545.039 where: short stacking energy: -238.906 Base-Backbone interact. energy: -0.837 local terms energy: -226.818307 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -722.444777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.444777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.444777 (E_RNA) where: Base-Base interactions energy: -516.273 where: short stacking energy: -206.274 Base-Backbone interact. energy: -1.417 local terms energy: -204.754614 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -697.947977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.947977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.947977 (E_RNA) where: Base-Base interactions energy: -505.686 where: short stacking energy: -192.563 Base-Backbone interact. energy: -0.550 local terms energy: -191.711372 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -46.999 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -686.936307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.936307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.936307 (E_RNA) where: Base-Base interactions energy: -502.582 where: short stacking energy: -204.408 Base-Backbone interact. energy: -2.897 local terms energy: -181.457289 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -52.912 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -565.457158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457158 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -178.507 Base-Backbone interact. energy: -1.004 local terms energy: -188.848154 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -531.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239832 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -159.130 Base-Backbone interact. energy: 0.034 local terms energy: -173.894249 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -396.004258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.004258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.004258 (E_RNA) where: Base-Base interactions energy: -242.272 where: short stacking energy: -112.879 Base-Backbone interact. energy: 1.666 local terms energy: -155.398216 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -841.666110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.666110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.666110 (E_RNA) where: Base-Base interactions energy: -610.483 where: short stacking energy: -256.828 Base-Backbone interact. energy: -1.364 local terms energy: -229.819275 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -836.021173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.021173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.021173 (E_RNA) where: Base-Base interactions energy: -593.023 where: short stacking energy: -249.282 Base-Backbone interact. energy: 0.359 local terms energy: -243.357216 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -771.924603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.924603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.924603 (E_RNA) where: Base-Base interactions energy: -542.774 where: short stacking energy: -242.991 Base-Backbone interact. energy: -2.490 local terms energy: -226.660311 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -787.035413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.035413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.035413 (E_RNA) where: Base-Base interactions energy: -548.282 where: short stacking energy: -243.147 Base-Backbone interact. energy: -2.177 local terms energy: -236.575688 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -725.773369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.773369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.773369 (E_RNA) where: Base-Base interactions energy: -516.127 where: short stacking energy: -218.803 Base-Backbone interact. energy: -1.544 local terms energy: -208.101897 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -53.514 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -713.709921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.709921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.709921 (E_RNA) where: Base-Base interactions energy: -513.810 where: short stacking energy: -222.708 Base-Backbone interact. energy: -0.237 local terms energy: -199.662480 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.883 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -675.249382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.249382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.249382 (E_RNA) where: Base-Base interactions energy: -465.411 where: short stacking energy: -193.141 Base-Backbone interact. energy: -1.025 local terms energy: -208.813086 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -520.739108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.739108 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -160.574 Base-Backbone interact. energy: 1.490 local terms energy: -175.286940 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -545.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.302081 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.235 local terms energy: -170.405925 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -393.328797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.328797 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.970 local terms energy: -156.592936 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -843.168158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.168158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.168158 (E_RNA) where: Base-Base interactions energy: -598.466 where: short stacking energy: -248.069 Base-Backbone interact. energy: -2.706 local terms energy: -241.996250 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -850.095089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.095089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.095089 (E_RNA) where: Base-Base interactions energy: -607.603 where: short stacking energy: -250.973 Base-Backbone interact. energy: -0.710 local terms energy: -241.781938 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -772.245226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.245226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.245226 (E_RNA) where: Base-Base interactions energy: -523.977 where: short stacking energy: -239.827 Base-Backbone interact. energy: -1.087 local terms energy: -247.182072 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -781.796798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.796798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.796798 (E_RNA) where: Base-Base interactions energy: -550.976 where: short stacking energy: -238.727 Base-Backbone interact. energy: -0.369 local terms energy: -230.452318 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -60.421 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -740.076000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.076000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.076000 (E_RNA) where: Base-Base interactions energy: -525.794 where: short stacking energy: -227.895 Base-Backbone interact. energy: -0.512 local terms energy: -213.769207 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -702.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.904381 (E_RNA) where: Base-Base interactions energy: -469.916 where: short stacking energy: -193.077 Base-Backbone interact. energy: 2.188 local terms energy: -235.175838 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -675.295769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.295769 (E_RNA) where: Base-Base interactions energy: -484.859 where: short stacking energy: -199.879 Base-Backbone interact. energy: -0.701 local terms energy: -189.735804 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -571.305004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305004 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -187.431 Base-Backbone interact. energy: -0.193 local terms energy: -174.252892 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -541.315560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.315560 (E_RNA) where: Base-Base interactions energy: -380.931 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.173 local terms energy: -160.212056 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -345.845654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.845654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.845654 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.606 local terms energy: -152.101293 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -9.717 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -856.199208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.199208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.199208 (E_RNA) where: Base-Base interactions energy: -611.390 where: short stacking energy: -261.362 Base-Backbone interact. energy: -1.935 local terms energy: -242.874257 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -65.118 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -843.498384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.498384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.498384 (E_RNA) where: Base-Base interactions energy: -599.909 where: short stacking energy: -242.641 Base-Backbone interact. energy: -2.134 local terms energy: -241.454824 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -763.794353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.794353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.794353 (E_RNA) where: Base-Base interactions energy: -530.768 where: short stacking energy: -236.740 Base-Backbone interact. energy: 2.150 local terms energy: -235.176133 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -66.285 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -772.685110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.685110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.685110 (E_RNA) where: Base-Base interactions energy: -543.968 where: short stacking energy: -231.518 Base-Backbone interact. energy: -0.538 local terms energy: -228.179798 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -63.237 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -711.316129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.316129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.316129 (E_RNA) where: Base-Base interactions energy: -495.597 where: short stacking energy: -213.910 Base-Backbone interact. energy: 0.281 local terms energy: -216.000279 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -696.886893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.886893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.886893 (E_RNA) where: Base-Base interactions energy: -487.920 where: short stacking energy: -199.776 Base-Backbone interact. energy: -1.097 local terms energy: -207.870633 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -45.454 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -645.281831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.281831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.281831 (E_RNA) where: Base-Base interactions energy: -459.038 where: short stacking energy: -195.403 Base-Backbone interact. energy: -0.544 local terms energy: -185.700115 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -584.556648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.556648 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -169.732 Base-Backbone interact. energy: 1.131 local terms energy: -208.634520 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -548.325056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.325056 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -171.743 Base-Backbone interact. energy: -1.650 local terms energy: -186.635702 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -41.930 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -383.822219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.822219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.822219 (E_RNA) where: Base-Base interactions energy: -224.776 where: short stacking energy: -122.236 Base-Backbone interact. energy: 0.107 local terms energy: -159.152888 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -848.693225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.693225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.693225 (E_RNA) where: Base-Base interactions energy: -606.453 where: short stacking energy: -261.324 Base-Backbone interact. energy: -3.118 local terms energy: -239.121909 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -66.663 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -822.805436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.805436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.805436 (E_RNA) where: Base-Base interactions energy: -597.030 where: short stacking energy: -257.253 Base-Backbone interact. energy: -2.363 local terms energy: -223.412446 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -65.732 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -765.111435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.111435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.111435 (E_RNA) where: Base-Base interactions energy: -551.085 where: short stacking energy: -247.498 Base-Backbone interact. energy: -0.636 local terms energy: -213.389902 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -64.368 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -792.548300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.548300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.548300 (E_RNA) where: Base-Base interactions energy: -563.890 where: short stacking energy: -245.112 Base-Backbone interact. energy: -1.427 local terms energy: -227.230741 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -64.113 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: 99 Temperature: 1.100000 Total energy: -714.565231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.565231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.565231 (E_RNA) where: Base-Base interactions energy: -501.131 where: short stacking energy: -205.008 Base-Backbone interact. energy: -2.346 local terms energy: -211.088290 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -53.702 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -705.896867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.896867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.896867 (E_RNA) where: Base-Base interactions energy: -487.738 where: short stacking energy: -228.475 Base-Backbone interact. energy: -0.355 local terms energy: -217.803835 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -656.019189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.019189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.019189 (E_RNA) where: Base-Base interactions energy: -458.932 where: short stacking energy: -194.733 Base-Backbone interact. energy: -0.516 local terms energy: -196.570411 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -586.123338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123338 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -177.901 Base-Backbone interact. energy: -1.020 local terms energy: -175.518576 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -541.006016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.006016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.006016 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.612 local terms energy: -157.783457 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -402.011435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.011435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.011435 (E_RNA) where: Base-Base interactions energy: -239.110 where: short stacking energy: -125.925 Base-Backbone interact. energy: -0.916 local terms energy: -161.985228 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -831.688495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.688495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.688495 (E_RNA) where: Base-Base interactions energy: -582.749 where: short stacking energy: -261.135 Base-Backbone interact. energy: -1.547 local terms energy: -247.392761 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -838.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.734650 (E_RNA) where: Base-Base interactions energy: -608.868 where: short stacking energy: -257.301 Base-Backbone interact. energy: -2.760 local terms energy: -227.106500 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -781.327650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.327650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.327650 (E_RNA) where: Base-Base interactions energy: -553.771 where: short stacking energy: -239.464 Base-Backbone interact. energy: -0.708 local terms energy: -226.848644 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -61.408 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -762.528044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.528044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.528044 (E_RNA) where: Base-Base interactions energy: -536.825 where: short stacking energy: -238.826 Base-Backbone interact. energy: -0.186 local terms energy: -225.517383 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -64.957 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -717.149448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.149448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.149448 (E_RNA) where: Base-Base interactions energy: -502.972 where: short stacking energy: -200.998 Base-Backbone interact. energy: 0.500 local terms energy: -214.677622 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -52.854 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -717.906390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.906390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.906390 (E_RNA) where: Base-Base interactions energy: -500.362 where: short stacking energy: -206.009 Base-Backbone interact. energy: -0.645 local terms energy: -216.899498 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -597.718333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.718333 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -164.944 Base-Backbone interact. energy: 0.116 local terms energy: -200.219708 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -622.826749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.826749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.826749 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -190.628 Base-Backbone interact. energy: -0.503 local terms energy: -186.906947 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -521.834445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.834445 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.693 local terms energy: -186.528392 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -389.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.683713 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -98.986 Base-Backbone interact. energy: 0.251 local terms energy: -160.875704 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -10.296 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -837.773067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.773067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.773067 (E_RNA) where: Base-Base interactions energy: -595.290 where: short stacking energy: -253.263 Base-Backbone interact. energy: -2.091 local terms energy: -240.392055 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -64.923 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -840.646122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.646122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.646122 (E_RNA) where: Base-Base interactions energy: -590.528 where: short stacking energy: -258.997 Base-Backbone interact. energy: -1.378 local terms energy: -248.740010 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -782.238240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.238240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.238240 (E_RNA) where: Base-Base interactions energy: -566.497 where: short stacking energy: -240.934 Base-Backbone interact. energy: -0.668 local terms energy: -215.073466 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -740.129473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.129473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.129473 (E_RNA) where: Base-Base interactions energy: -537.007 where: short stacking energy: -217.916 Base-Backbone interact. energy: -0.284 local terms energy: -202.839133 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -736.893538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.893538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.893538 (E_RNA) where: Base-Base interactions energy: -517.034 where: short stacking energy: -239.513 Base-Backbone interact. energy: 2.494 local terms energy: -222.353876 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -70.496 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: 101 Temperature: 1.150000 Total energy: -718.184954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.184954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.184954 (E_RNA) where: Base-Base interactions energy: -497.481 where: short stacking energy: -202.895 Base-Backbone interact. energy: -0.622 local terms energy: -220.082502 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -620.834053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.834053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.834053 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -181.826 Base-Backbone interact. energy: -0.451 local terms energy: -202.371976 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -626.283701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.283701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.283701 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -196.777 Base-Backbone interact. energy: -1.393 local terms energy: -180.769928 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.905 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -576.914107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914107 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -163.553 Base-Backbone interact. energy: -1.129 local terms energy: -192.142300 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -391.047360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047360 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -114.702 Base-Backbone interact. energy: 1.405 local terms energy: -151.162314 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -856.094703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.094703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.094703 (E_RNA) where: Base-Base interactions energy: -596.817 where: short stacking energy: -256.553 Base-Backbone interact. energy: -2.260 local terms energy: -257.017687 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -69.727 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -826.852869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.852869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.852869 (E_RNA) where: Base-Base interactions energy: -591.841 where: short stacking energy: -252.294 Base-Backbone interact. energy: -0.693 local terms energy: -234.318923 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -791.612416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.612416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.612416 (E_RNA) where: Base-Base interactions energy: -574.516 where: short stacking energy: -247.762 Base-Backbone interact. energy: -0.900 local terms energy: -216.196258 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -59.484 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -766.487731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.487731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.487731 (E_RNA) where: Base-Base interactions energy: -532.284 where: short stacking energy: -240.088 Base-Backbone interact. energy: -0.473 local terms energy: -233.730799 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -730.891794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.891794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.891794 (E_RNA) where: Base-Base interactions energy: -512.794 where: short stacking energy: -223.772 Base-Backbone interact. energy: -1.004 local terms energy: -217.093118 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -732.701708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.701708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.701708 (E_RNA) where: Base-Base interactions energy: -516.951 where: short stacking energy: -221.836 Base-Backbone interact. energy: -0.213 local terms energy: -215.537525 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -60.135 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -647.690367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.690367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.690367 (E_RNA) where: Base-Base interactions energy: -454.557 where: short stacking energy: -201.465 Base-Backbone interact. energy: -1.140 local terms energy: -191.993893 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.914 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -629.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.055596 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -197.934 Base-Backbone interact. energy: -0.336 local terms energy: -199.200184 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -47.591 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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -527.035036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.035036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035036 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -156.332 Base-Backbone interact. energy: -2.384 local terms energy: -156.901194 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -24.852 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -423.361352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.361352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.361352 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.031 local terms energy: -154.560888 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -854.978200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.978200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.978200 (E_RNA) where: Base-Base interactions energy: -591.870 where: short stacking energy: -262.529 Base-Backbone interact. energy: -1.834 local terms energy: -261.273738 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -72.746 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -829.136387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.136387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.136387 (E_RNA) where: Base-Base interactions energy: -584.350 where: short stacking energy: -247.260 Base-Backbone interact. energy: -1.482 local terms energy: -243.304532 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -63.011 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -802.678394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.678394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.678394 (E_RNA) where: Base-Base interactions energy: -590.799 where: short stacking energy: -255.895 Base-Backbone interact. energy: -2.430 local terms energy: -209.449475 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -750.639913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.639913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.639913 (E_RNA) where: Base-Base interactions energy: -530.364 where: short stacking energy: -232.721 Base-Backbone interact. energy: -1.021 local terms energy: -219.255219 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -738.791206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.791206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.791206 (E_RNA) where: Base-Base interactions energy: -518.997 where: short stacking energy: -221.430 Base-Backbone interact. energy: -1.465 local terms energy: -218.329732 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -57.829 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -653.108006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.108006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.108006 (E_RNA) where: Base-Base interactions energy: -454.055 where: short stacking energy: -193.201 Base-Backbone interact. energy: 2.373 local terms energy: -201.426735 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -43.205 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -704.089019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.089019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.089019 (E_RNA) where: Base-Base interactions energy: -488.452 where: short stacking energy: -212.353 Base-Backbone interact. energy: -2.051 local terms energy: -213.585709 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -598.080652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.080652 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -190.035 Base-Backbone interact. energy: 1.706 local terms energy: -191.447336 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -513.938584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.938584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.938584 (E_RNA) where: Base-Base interactions energy: -345.402 where: short stacking energy: -156.757 Base-Backbone interact. energy: 0.817 local terms energy: -169.353729 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -405.797229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797229 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -118.864 Base-Backbone interact. energy: 1.056 local terms energy: -157.243337 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -24.197 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -838.994052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.994052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.994052 (E_RNA) where: Base-Base interactions energy: -578.763 where: short stacking energy: -247.877 Base-Backbone interact. energy: -2.096 local terms energy: -258.134788 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -71.097 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -842.960911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.960911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.960911 (E_RNA) where: Base-Base interactions energy: -587.474 where: short stacking energy: -260.726 Base-Backbone interact. energy: -1.358 local terms energy: -254.128643 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -73.870 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -833.732602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.732602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.732602 (E_RNA) where: Base-Base interactions energy: -607.378 where: short stacking energy: -252.135 Base-Backbone interact. energy: -0.939 local terms energy: -225.416116 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -747.491524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.491524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.491524 (E_RNA) where: Base-Base interactions energy: -518.672 where: short stacking energy: -236.994 Base-Backbone interact. energy: -0.356 local terms energy: -228.463324 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -666.951422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.951422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.951422 (E_RNA) where: Base-Base interactions energy: -462.524 where: short stacking energy: -200.516 Base-Backbone interact. energy: -1.017 local terms energy: -203.410704 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -716.314011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.314011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.314011 (E_RNA) where: Base-Base interactions energy: -499.021 where: short stacking energy: -227.192 Base-Backbone interact. energy: 2.259 local terms energy: -219.551440 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -54.028 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -689.187800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.187800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.187800 (E_RNA) where: Base-Base interactions energy: -489.758 where: short stacking energy: -222.195 Base-Backbone interact. energy: -1.543 local terms energy: -197.886843 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -610.127798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.127798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.127798 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.651 local terms energy: -189.137035 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -524.978744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.978744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.978744 (E_RNA) where: Base-Base interactions energy: -345.560 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.145 local terms energy: -179.273532 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -31.823 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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -425.858297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.858297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.858297 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -124.497 Base-Backbone interact. energy: -1.185 local terms energy: -168.011080 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -839.546235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.546235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.546235 (E_RNA) where: Base-Base interactions energy: -603.129 where: short stacking energy: -248.164 Base-Backbone interact. energy: -1.236 local terms energy: -235.180690 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -838.340148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.340148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.340148 (E_RNA) where: Base-Base interactions energy: -602.952 where: short stacking energy: -249.270 Base-Backbone interact. energy: -0.883 local terms energy: -234.504859 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -812.635945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.635945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.635945 (E_RNA) where: Base-Base interactions energy: -579.200 where: short stacking energy: -253.343 Base-Backbone interact. energy: -1.180 local terms energy: -232.256419 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -741.314092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.314092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.314092 (E_RNA) where: Base-Base interactions energy: -511.617 where: short stacking energy: -221.891 Base-Backbone interact. energy: -0.904 local terms energy: -228.793165 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -56.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -667.775576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.775576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.775576 (E_RNA) where: Base-Base interactions energy: -469.044 where: short stacking energy: -202.744 Base-Backbone interact. energy: 1.090 local terms energy: -199.821560 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -702.442247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.442247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.442247 (E_RNA) where: Base-Base interactions energy: -481.012 where: short stacking energy: -202.964 Base-Backbone interact. energy: -0.887 local terms energy: -220.543739 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -665.698463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.698463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.698463 (E_RNA) where: Base-Base interactions energy: -465.922 where: short stacking energy: -182.419 Base-Backbone interact. energy: -0.767 local terms energy: -199.008811 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -597.186914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.186914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.186914 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -180.364 Base-Backbone interact. energy: 3.852 local terms energy: -190.873025 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -534.179885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.179885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179885 (E_RNA) where: Base-Base interactions energy: -364.414 where: short stacking energy: -165.072 Base-Backbone interact. energy: -1.398 local terms energy: -168.368604 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -420.193564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.193564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.193564 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -124.111 Base-Backbone interact. energy: -0.457 local terms energy: -162.664459 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -21.417 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -839.606606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.606606 (E_RNA) where: Base-Base interactions energy: -586.399 where: short stacking energy: -246.672 Base-Backbone interact. energy: -3.146 local terms energy: -250.061287 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -850.566015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.566015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.566015 (E_RNA) where: Base-Base interactions energy: -599.711 where: short stacking energy: -253.283 Base-Backbone interact. energy: -1.641 local terms energy: -249.214207 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -784.553982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.553982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.553982 (E_RNA) where: Base-Base interactions energy: -545.192 where: short stacking energy: -236.783 Base-Backbone interact. energy: -1.494 local terms energy: -237.868248 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -59.839 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -822.821002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.821002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.821002 (E_RNA) where: Base-Base interactions energy: -580.071 where: short stacking energy: -255.492 Base-Backbone interact. energy: -1.175 local terms energy: -241.574470 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -716.091490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.091490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.091490 (E_RNA) where: Base-Base interactions energy: -509.204 where: short stacking energy: -214.190 Base-Backbone interact. energy: 1.175 local terms energy: -208.062231 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -651.000230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.000230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.000230 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -201.129 Base-Backbone interact. energy: -1.466 local terms energy: -209.468922 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -42.101 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: 106 Temperature: 1.200000 Total energy: -628.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.689087 (E_RNA) where: Base-Base interactions energy: -452.120 where: short stacking energy: -192.239 Base-Backbone interact. energy: -1.075 local terms energy: -175.494397 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -579.125921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.125921 (E_RNA) where: Base-Base interactions energy: -395.109 where: short stacking energy: -171.743 Base-Backbone interact. energy: 0.327 local terms energy: -184.343443 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -501.960860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.960860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.960860 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -148.985 Base-Backbone interact. energy: 0.482 local terms energy: -141.599744 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -438.848689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.848689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.848689 (E_RNA) where: Base-Base interactions energy: -267.786 where: short stacking energy: -112.541 Base-Backbone interact. energy: -2.187 local terms energy: -168.875178 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -848.431721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.431721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.431721 (E_RNA) where: Base-Base interactions energy: -604.136 where: short stacking energy: -261.055 Base-Backbone interact. energy: -4.050 local terms energy: -240.245905 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -66.052 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -852.211746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.211746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.211746 (E_RNA) where: Base-Base interactions energy: -610.541 where: short stacking energy: -265.382 Base-Backbone interact. energy: -0.922 local terms energy: -240.749056 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -769.114159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.114159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.114159 (E_RNA) where: Base-Base interactions energy: -531.587 where: short stacking energy: -238.308 Base-Backbone interact. energy: -2.049 local terms energy: -235.478149 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -62.466 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -818.360826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.360826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.360826 (E_RNA) where: Base-Base interactions energy: -584.729 where: short stacking energy: -241.902 Base-Backbone interact. energy: 0.079 local terms energy: -233.711130 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -717.403664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.403664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.403664 (E_RNA) where: Base-Base interactions energy: -503.713 where: short stacking energy: -214.426 Base-Backbone interact. energy: -0.871 local terms energy: -212.820092 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -643.291611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.291611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291611 (E_RNA) where: Base-Base interactions energy: -444.688 where: short stacking energy: -187.636 Base-Backbone interact. energy: -1.231 local terms energy: -197.372853 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -616.899709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.899709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.899709 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -181.931 Base-Backbone interact. energy: 1.135 local terms energy: -181.298113 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -598.009620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009620 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -191.258 Base-Backbone interact. energy: 1.700 local terms energy: -193.933478 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -498.703782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703782 (E_RNA) where: Base-Base interactions energy: -325.541 where: short stacking energy: -139.228 Base-Backbone interact. energy: 0.821 local terms energy: -173.983620 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -438.955063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.955063 (E_RNA) where: Base-Base interactions energy: -286.832 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.657 local terms energy: -151.465868 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -858.125775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.125775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.125775 (E_RNA) where: Base-Base interactions energy: -614.020 where: short stacking energy: -268.503 Base-Backbone interact. energy: -2.098 local terms energy: -242.008120 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -72.198 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -836.157527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.157527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.157527 (E_RNA) where: Base-Base interactions energy: -583.535 where: short stacking energy: -242.826 Base-Backbone interact. energy: -2.257 local terms energy: -250.366293 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -821.356030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.356030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.356030 (E_RNA) where: Base-Base interactions energy: -579.539 where: short stacking energy: -240.724 Base-Backbone interact. energy: 1.454 local terms energy: -243.270953 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -778.418050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.418050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.418050 (E_RNA) where: Base-Base interactions energy: -539.693 where: short stacking energy: -248.730 Base-Backbone interact. energy: -1.090 local terms energy: -237.634915 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -725.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.599340 (E_RNA) where: Base-Base interactions energy: -505.529 where: short stacking energy: -223.711 Base-Backbone interact. energy: 0.177 local terms energy: -220.247798 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -658.833920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.833920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.833920 (E_RNA) where: Base-Base interactions energy: -453.879 where: short stacking energy: -189.925 Base-Backbone interact. energy: 1.178 local terms energy: -206.133527 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -611.359744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359744 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -184.266 Base-Backbone interact. energy: -1.731 local terms energy: -210.301339 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -41.016 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -572.740063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740063 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -157.036 Base-Backbone interact. energy: -1.024 local terms energy: -187.218806 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -444.458319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.458319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458319 (E_RNA) where: Base-Base interactions energy: -257.356 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.505 local terms energy: -186.597528 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -522.727767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.727767 (E_RNA) where: Base-Base interactions energy: -350.098 where: short stacking energy: -167.703 Base-Backbone interact. energy: -1.606 local terms energy: -171.024455 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -860.132632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.132632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.132632 (E_RNA) where: Base-Base interactions energy: -606.352 where: short stacking energy: -260.173 Base-Backbone interact. energy: 0.750 local terms energy: -254.530533 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -69.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -831.731214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.731214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.731214 (E_RNA) where: Base-Base interactions energy: -590.180 where: short stacking energy: -248.580 Base-Backbone interact. energy: -1.190 local terms energy: -240.361944 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -67.529 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -833.201507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.201507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.201507 (E_RNA) where: Base-Base interactions energy: -596.976 where: short stacking energy: -235.564 Base-Backbone interact. energy: -3.052 local terms energy: -233.174042 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -63.066 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -757.782536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.782536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.782536 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -240.071 Base-Backbone interact. energy: -2.050 local terms energy: -228.363869 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -732.303552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.303552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.303552 (E_RNA) where: Base-Base interactions energy: -510.711 where: short stacking energy: -226.309 Base-Backbone interact. energy: -1.219 local terms energy: -220.373339 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -663.399093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.399093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.399093 (E_RNA) where: Base-Base interactions energy: -448.932 where: short stacking energy: -194.714 Base-Backbone interact. energy: -1.427 local terms energy: -213.039723 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -602.156156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156156 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -189.904 Base-Backbone interact. energy: -0.480 local terms energy: -182.123292 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -515.214790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.214790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214790 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.313 local terms energy: -169.991943 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -37.164 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -398.348121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.348121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.348121 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.133 local terms energy: -163.248058 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -506.249564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.249564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.249564 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.927 local terms energy: -191.370303 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -860.446667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.446667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.446667 (E_RNA) where: Base-Base interactions energy: -608.939 where: short stacking energy: -268.025 Base-Backbone interact. energy: -1.083 local terms energy: -250.424231 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -73.249 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -824.967930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.967930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.967930 (E_RNA) where: Base-Base interactions energy: -587.520 where: short stacking energy: -236.748 Base-Backbone interact. energy: 0.417 local terms energy: -237.864999 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -68.021 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: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -828.465008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.465008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.465008 (E_RNA) where: Base-Base interactions energy: -589.559 where: short stacking energy: -230.464 Base-Backbone interact. energy: -0.039 local terms energy: -238.866605 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -62.152 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -757.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.321344 (E_RNA) where: Base-Base interactions energy: -520.224 where: short stacking energy: -216.805 Base-Backbone interact. energy: 0.071 local terms energy: -237.167990 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -746.788221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.788221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.788221 (E_RNA) where: Base-Base interactions energy: -522.924 where: short stacking energy: -232.351 Base-Backbone interact. energy: -1.991 local terms energy: -221.873127 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -59.128 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -647.114912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.114912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.114912 (E_RNA) where: Base-Base interactions energy: -445.525 where: short stacking energy: -178.075 Base-Backbone interact. energy: -2.288 local terms energy: -199.302121 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -625.760219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.760219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.760219 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.986 local terms energy: -199.347819 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -555.154320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.154320 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -165.003 Base-Backbone interact. energy: 1.459 local terms energy: -178.011040 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -41.820 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -536.533096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533096 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -162.683 Base-Backbone interact. energy: -2.172 local terms energy: -179.061346 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -486.552869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.552869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.552869 (E_RNA) where: Base-Base interactions energy: -325.390 where: short stacking energy: -157.064 Base-Backbone interact. energy: 1.292 local terms energy: -162.455674 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -873.244136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.244136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.244136 (E_RNA) where: Base-Base interactions energy: -614.136 where: short stacking energy: -260.592 Base-Backbone interact. energy: -1.212 local terms energy: -257.896707 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -71.662 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -826.219989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.219989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.219989 (E_RNA) where: Base-Base interactions energy: -584.464 where: short stacking energy: -234.228 Base-Backbone interact. energy: -1.451 local terms energy: -240.305777 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -64.660 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -808.241711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.241711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.241711 (E_RNA) where: Base-Base interactions energy: -573.149 where: short stacking energy: -238.281 Base-Backbone interact. energy: -0.974 local terms energy: -234.118132 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -760.872486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.872486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.872486 (E_RNA) where: Base-Base interactions energy: -543.173 where: short stacking energy: -244.001 Base-Backbone interact. energy: -0.459 local terms energy: -217.240025 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -729.861946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.861946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.861946 (E_RNA) where: Base-Base interactions energy: -526.576 where: short stacking energy: -228.897 Base-Backbone interact. energy: -0.524 local terms energy: -202.761588 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -647.783932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.783932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.783932 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -203.404 Base-Backbone interact. energy: -1.504 local terms energy: -209.688737 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -634.810712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.810712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.810712 (E_RNA) where: Base-Base interactions energy: -450.907 where: short stacking energy: -198.920 Base-Backbone interact. energy: 1.616 local terms energy: -185.519744 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -538.961506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.961506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961506 (E_RNA) where: Base-Base interactions energy: -345.380 where: short stacking energy: -166.249 Base-Backbone interact. energy: -1.006 local terms energy: -192.575290 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -510.885631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.885631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.885631 (E_RNA) where: Base-Base interactions energy: -342.594 where: short stacking energy: -141.341 Base-Backbone interact. energy: 1.085 local terms energy: -169.375976 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -26.078 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: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -487.970621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970621 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -163.936 Base-Backbone interact. energy: 2.391 local terms energy: -167.324383 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -37.273 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -883.804896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.804896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.804896 (E_RNA) where: Base-Base interactions energy: -624.838 where: short stacking energy: -260.639 Base-Backbone interact. energy: -1.815 local terms energy: -257.151878 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -840.070310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.070310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.070310 (E_RNA) where: Base-Base interactions energy: -601.003 where: short stacking energy: -251.212 Base-Backbone interact. energy: -1.428 local terms energy: -237.639102 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -65.703 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -807.472510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.472510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.472510 (E_RNA) where: Base-Base interactions energy: -577.709 where: short stacking energy: -244.781 Base-Backbone interact. energy: -0.012 local terms energy: -229.751711 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -778.193666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.193666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.193666 (E_RNA) where: Base-Base interactions energy: -533.172 where: short stacking energy: -238.155 Base-Backbone interact. energy: 0.302 local terms energy: -245.323015 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -736.552202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.552202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.552202 (E_RNA) where: Base-Base interactions energy: -524.834 where: short stacking energy: -208.715 Base-Backbone interact. energy: -0.488 local terms energy: -211.229371 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -603.994240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994240 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -187.437 Base-Backbone interact. energy: 1.027 local terms energy: -196.384194 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -38.928 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -643.573106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.573106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.573106 (E_RNA) where: Base-Base interactions energy: -453.040 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.147 local terms energy: -190.386232 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -520.582031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582031 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -166.868 Base-Backbone interact. energy: 0.304 local terms energy: -167.262054 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -32.079 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -444.991058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.991058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.991058 (E_RNA) where: Base-Base interactions energy: -280.215 where: short stacking energy: -142.194 Base-Backbone interact. energy: 0.202 local terms energy: -164.978024 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -507.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.184099 (E_RNA) where: Base-Base interactions energy: -342.888 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.809 local terms energy: -163.487125 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -879.786252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.786252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.786252 (E_RNA) where: Base-Base interactions energy: -624.532 where: short stacking energy: -262.193 Base-Backbone interact. energy: -2.455 local terms energy: -252.798278 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -830.931427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.931427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.931427 (E_RNA) where: Base-Base interactions energy: -602.739 where: short stacking energy: -250.978 Base-Backbone interact. energy: 1.830 local terms energy: -230.022280 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -790.753775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.753775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.753775 (E_RNA) where: Base-Base interactions energy: -565.425 where: short stacking energy: -232.604 Base-Backbone interact. energy: 0.560 local terms energy: -225.888990 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -53.806 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -754.261574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.261574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.261574 (E_RNA) where: Base-Base interactions energy: -519.374 where: short stacking energy: -238.026 Base-Backbone interact. energy: -0.754 local terms energy: -234.132696 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -747.432939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.432939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.432939 (E_RNA) where: Base-Base interactions energy: -521.574 where: short stacking energy: -217.873 Base-Backbone interact. energy: -1.632 local terms energy: -224.227400 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -641.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014437 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -192.776 Base-Backbone interact. energy: -0.524 local terms energy: -194.284604 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -580.512974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512974 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.773 local terms energy: -191.377327 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -39.564 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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -553.458261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.458261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458261 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.715 local terms energy: -173.024596 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -466.343767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.343767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343767 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -138.041 Base-Backbone interact. energy: -1.530 local terms energy: -164.323183 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -33.724 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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -545.503054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503054 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -149.881 Base-Backbone interact. energy: -1.176 local terms energy: -153.957106 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -22.159 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -866.390589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.390589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.390589 (E_RNA) where: Base-Base interactions energy: -609.643 where: short stacking energy: -265.198 Base-Backbone interact. energy: -1.134 local terms energy: -255.613480 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -76.049 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -810.505484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.505484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.505484 (E_RNA) where: Base-Base interactions energy: -571.294 where: short stacking energy: -242.688 Base-Backbone interact. energy: -0.690 local terms energy: -238.521808 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -65.940 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -798.698966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.698966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.698966 (E_RNA) where: Base-Base interactions energy: -574.650 where: short stacking energy: -240.997 Base-Backbone interact. energy: -1.965 local terms energy: -222.084040 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -59.636 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -779.312106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.312106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.312106 (E_RNA) where: Base-Base interactions energy: -544.540 where: short stacking energy: -246.611 Base-Backbone interact. energy: 1.288 local terms energy: -236.060655 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -64.420 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -741.206677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.206677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.206677 (E_RNA) where: Base-Base interactions energy: -525.293 where: short stacking energy: -226.831 Base-Backbone interact. energy: 0.590 local terms energy: -216.504251 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -60.987 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -629.503476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.503476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.503476 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -181.210 Base-Backbone interact. energy: -0.399 local terms energy: -221.701414 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -600.561704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561704 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.178 local terms energy: -186.777738 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -44.468 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -538.295392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295392 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.373 local terms energy: -177.158181 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -553.557500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.557500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557500 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -146.239 Base-Backbone interact. energy: -1.766 local terms energy: -159.612884 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -430.397896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.397896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.397896 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -134.470 Base-Backbone interact. energy: 1.742 local terms energy: -167.419668 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -26.908 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -882.060424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.060424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.060424 (E_RNA) where: Base-Base interactions energy: -622.509 where: short stacking energy: -262.419 Base-Backbone interact. energy: -1.434 local terms energy: -258.117600 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -73.535 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -839.444892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.444892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.444892 (E_RNA) where: Base-Base interactions energy: -600.815 where: short stacking energy: -247.596 Base-Backbone interact. energy: -1.139 local terms energy: -237.490317 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -62.335 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -792.028209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.028209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.028209 (E_RNA) where: Base-Base interactions energy: -557.845 where: short stacking energy: -229.693 Base-Backbone interact. energy: -0.542 local terms energy: -233.640665 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -61.206 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -776.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.419501 (E_RNA) where: Base-Base interactions energy: -562.619 where: short stacking energy: -236.056 Base-Backbone interact. energy: 1.028 local terms energy: -214.829047 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -721.586211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.586211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.586211 (E_RNA) where: Base-Base interactions energy: -509.553 where: short stacking energy: -227.747 Base-Backbone interact. energy: 1.049 local terms energy: -213.082113 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -641.681926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.681926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.681926 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -193.419 Base-Backbone interact. energy: -0.284 local terms energy: -196.256180 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -651.474141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.474141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.474141 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.288 local terms energy: -203.669399 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -533.619182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.619182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.619182 (E_RNA) where: Base-Base interactions energy: -365.015 where: short stacking energy: -142.718 Base-Backbone interact. energy: -2.272 local terms energy: -166.331835 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -557.061957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061957 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.833 local terms energy: -168.368510 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -397.235292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.235292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.235292 (E_RNA) where: Base-Base interactions energy: -242.783 where: short stacking energy: -128.633 Base-Backbone interact. energy: -1.921 local terms energy: -152.531269 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -866.316429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.316429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.316429 (E_RNA) where: Base-Base interactions energy: -609.453 where: short stacking energy: -258.511 Base-Backbone interact. energy: -1.535 local terms energy: -255.327888 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -72.941 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -831.755386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.755386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.755386 (E_RNA) where: Base-Base interactions energy: -592.465 where: short stacking energy: -250.572 Base-Backbone interact. energy: -0.172 local terms energy: -239.118493 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -62.932 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -771.867843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.867843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.867843 (E_RNA) where: Base-Base interactions energy: -536.530 where: short stacking energy: -230.728 Base-Backbone interact. energy: -0.590 local terms energy: -234.747698 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -62.117 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -795.170253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.170253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.170253 (E_RNA) where: Base-Base interactions energy: -552.694 where: short stacking energy: -243.068 Base-Backbone interact. energy: -0.821 local terms energy: -241.655549 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -70.215 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -720.036763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.036763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.036763 (E_RNA) where: Base-Base interactions energy: -505.978 where: short stacking energy: -217.433 Base-Backbone interact. energy: -0.253 local terms energy: -213.806515 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -654.486367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.486367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.486367 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -191.901 Base-Backbone interact. energy: -2.337 local terms energy: -214.089782 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -601.676709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.676709 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -182.669 Base-Backbone interact. energy: -0.480 local terms energy: -179.241075 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -42.112 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -616.079996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.079996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.079996 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.495 local terms energy: -190.158212 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -46.849 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: 116 Temperature: 1.300000 Total energy: -575.153607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.153607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153607 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -183.189 Base-Backbone interact. energy: 0.663 local terms energy: -163.410030 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -374.419210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.419210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.419210 (E_RNA) where: Base-Base interactions energy: -227.279 where: short stacking energy: -114.702 Base-Backbone interact. energy: -1.586 local terms energy: -145.555011 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -34.796 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: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -881.566793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.566793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.566793 (E_RNA) where: Base-Base interactions energy: -635.032 where: short stacking energy: -274.648 Base-Backbone interact. energy: -1.259 local terms energy: -245.275221 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -828.829872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.829872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.829872 (E_RNA) where: Base-Base interactions energy: -588.025 where: short stacking energy: -247.718 Base-Backbone interact. energy: -0.880 local terms energy: -239.924957 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -62.212 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -767.424180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.424180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.424180 (E_RNA) where: Base-Base interactions energy: -537.311 where: short stacking energy: -234.736 Base-Backbone interact. energy: -1.687 local terms energy: -228.425666 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -60.881 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -789.699040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.699040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.699040 (E_RNA) where: Base-Base interactions energy: -556.828 where: short stacking energy: -229.265 Base-Backbone interact. energy: -1.859 local terms energy: -231.012719 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -63.373 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -714.087131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.087131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.087131 (E_RNA) where: Base-Base interactions energy: -492.995 where: short stacking energy: -225.704 Base-Backbone interact. energy: -1.524 local terms energy: -219.568511 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -666.418775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.418775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.418775 (E_RNA) where: Base-Base interactions energy: -455.803 where: short stacking energy: -191.607 Base-Backbone interact. energy: -0.533 local terms energy: -210.082154 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -51.539 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -631.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.653094 (E_RNA) where: Base-Base interactions energy: -450.195 where: short stacking energy: -189.796 Base-Backbone interact. energy: 0.034 local terms energy: -181.491829 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -601.698872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698872 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.677 local terms energy: -182.217814 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -534.170246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.170246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170246 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -149.929 Base-Backbone interact. energy: 3.333 local terms energy: -188.813568 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -37.679 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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -373.581418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.581418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581418 (E_RNA) where: Base-Base interactions energy: -222.941 where: short stacking energy: -113.032 Base-Backbone interact. energy: 1.754 local terms energy: -152.394679 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -883.606613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.606613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.606613 (E_RNA) where: Base-Base interactions energy: -640.686 where: short stacking energy: -268.947 Base-Backbone interact. energy: -2.573 local terms energy: -240.347065 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -70.871 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -831.078559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.078559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.078559 (E_RNA) where: Base-Base interactions energy: -586.461 where: short stacking energy: -257.552 Base-Backbone interact. energy: -0.511 local terms energy: -244.107149 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -831.099751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.099751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.099751 (E_RNA) where: Base-Base interactions energy: -605.265 where: short stacking energy: -245.508 Base-Backbone interact. energy: -2.714 local terms energy: -223.121318 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -769.630020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.630020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.630020 (E_RNA) where: Base-Base interactions energy: -538.370 where: short stacking energy: -230.173 Base-Backbone interact. energy: -1.580 local terms energy: -229.680072 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -68.479 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: 118 Temperature: 1.100000 Total energy: -741.553326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.553326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.553326 (E_RNA) where: Base-Base interactions energy: -517.039 where: short stacking energy: -233.928 Base-Backbone interact. energy: -0.769 local terms energy: -223.745538 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -661.050347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.050347 (E_RNA) where: Base-Base interactions energy: -475.130 where: short stacking energy: -210.439 Base-Backbone interact. energy: -0.760 local terms energy: -185.160625 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -634.853862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.853862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.853862 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -190.403 Base-Backbone interact. energy: 2.489 local terms energy: -198.605750 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -621.862387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.862387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.862387 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -201.222 Base-Backbone interact. energy: -1.047 local terms energy: -174.879839 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -590.504600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504600 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -173.223 Base-Backbone interact. energy: -1.404 local terms energy: -197.938833 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -47.433 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -393.504851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.504851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.504851 (E_RNA) where: Base-Base interactions energy: -245.786 where: short stacking energy: -128.476 Base-Backbone interact. energy: 0.814 local terms energy: -148.532788 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -863.480556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.480556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.480556 (E_RNA) where: Base-Base interactions energy: -618.031 where: short stacking energy: -267.170 Base-Backbone interact. energy: -1.335 local terms energy: -244.114784 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -834.584751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.584751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.584751 (E_RNA) where: Base-Base interactions energy: -593.995 where: short stacking energy: -258.008 Base-Backbone interact. energy: 0.014 local terms energy: -240.603940 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -819.129038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.129038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.129038 (E_RNA) where: Base-Base interactions energy: -588.056 where: short stacking energy: -252.255 Base-Backbone interact. energy: -0.557 local terms energy: -230.515820 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -61.085 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -746.572396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.572396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.572396 (E_RNA) where: Base-Base interactions energy: -519.080 where: short stacking energy: -223.157 Base-Backbone interact. energy: 1.509 local terms energy: -229.001094 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -766.314244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.314244 (E_RNA) where: Base-Base interactions energy: -545.040 where: short stacking energy: -206.755 Base-Backbone interact. energy: -0.449 local terms energy: -220.825347 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -57.049 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -643.953138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.953138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.953138 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -188.397 Base-Backbone interact. energy: -0.680 local terms energy: -203.754945 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -612.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.351435 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -193.922 Base-Backbone interact. energy: 0.073 local terms energy: -196.853366 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -597.419632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419632 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.043 local terms energy: -175.367922 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -556.639330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.639330 (E_RNA) where: Base-Base interactions energy: -368.571 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.810 local terms energy: -187.258957 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -390.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.420092 (E_RNA) where: Base-Base interactions energy: -233.214 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.619 local terms energy: -156.586734 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -864.453575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.453575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.453575 (E_RNA) where: Base-Base interactions energy: -602.915 where: short stacking energy: -261.279 Base-Backbone interact. energy: -1.934 local terms energy: -259.604657 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -70.841 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -825.962022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.962022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.962022 (E_RNA) where: Base-Base interactions energy: -586.011 where: short stacking energy: -245.598 Base-Backbone interact. energy: -2.669 local terms energy: -237.281713 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -67.653 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -812.023699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.023699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.023699 (E_RNA) where: Base-Base interactions energy: -579.986 where: short stacking energy: -240.940 Base-Backbone interact. energy: -1.707 local terms energy: -230.329992 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -66.098 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -743.699801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.699801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.699801 (E_RNA) where: Base-Base interactions energy: -527.561 where: short stacking energy: -225.575 Base-Backbone interact. energy: -1.111 local terms energy: -215.027530 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -783.045264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.045264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.045264 (E_RNA) where: Base-Base interactions energy: -555.629 where: short stacking energy: -223.795 Base-Backbone interact. energy: -1.428 local terms energy: -225.988387 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -60.460 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -654.962908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.962908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.962908 (E_RNA) where: Base-Base interactions energy: -447.222 where: short stacking energy: -194.887 Base-Backbone interact. energy: -1.435 local terms energy: -206.305487 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -48.793 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -600.715102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715102 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -168.597 Base-Backbone interact. energy: -2.058 local terms energy: -187.645156 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -574.477344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.477344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477344 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -162.179 Base-Backbone interact. energy: 0.094 local terms energy: -173.873674 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -572.911611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911611 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.666 local terms energy: -195.774827 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -36.267 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: 120 Temperature: 1.350000 Total energy: -367.315105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.315105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315105 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -113.397 Base-Backbone interact. energy: -1.178 local terms energy: -136.998470 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -879.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.204029 (E_RNA) where: Base-Base interactions energy: -628.186 where: short stacking energy: -257.366 Base-Backbone interact. energy: -1.788 local terms energy: -249.230291 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -842.086379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.086379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.086379 (E_RNA) where: Base-Base interactions energy: -588.789 where: short stacking energy: -252.591 Base-Backbone interact. energy: -2.149 local terms energy: -251.148480 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -69.644 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -817.955347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.955347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.955347 (E_RNA) where: Base-Base interactions energy: -575.106 where: short stacking energy: -232.882 Base-Backbone interact. energy: -0.834 local terms energy: -242.015224 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -775.105290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.105290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.105290 (E_RNA) where: Base-Base interactions energy: -537.974 where: short stacking energy: -243.959 Base-Backbone interact. energy: -1.450 local terms energy: -235.682118 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -755.713279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.713279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.713279 (E_RNA) where: Base-Base interactions energy: -517.717 where: short stacking energy: -239.772 Base-Backbone interact. energy: -0.287 local terms energy: -237.709306 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -71.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -662.489159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.489159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.489159 (E_RNA) where: Base-Base interactions energy: -461.488 where: short stacking energy: -216.440 Base-Backbone interact. energy: -1.043 local terms energy: -199.958107 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -613.335354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.335354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335354 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -186.104 Base-Backbone interact. energy: -0.506 local terms energy: -187.814654 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -594.678677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678677 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.264 local terms energy: -187.693318 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -575.235964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.235964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235964 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.305 local terms energy: -189.942484 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -376.836439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.836439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.836439 (E_RNA) where: Base-Base interactions energy: -217.456 where: short stacking energy: -120.112 Base-Backbone interact. energy: -0.439 local terms energy: -158.941131 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -853.499509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.499509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.499509 (E_RNA) where: Base-Base interactions energy: -613.494 where: short stacking energy: -254.649 Base-Backbone interact. energy: -1.205 local terms energy: -238.800609 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -856.203454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.203454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.203454 (E_RNA) where: Base-Base interactions energy: -618.349 where: short stacking energy: -268.113 Base-Backbone interact. energy: 0.779 local terms energy: -238.633746 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -69.991 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -834.921878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.921878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.921878 (E_RNA) where: Base-Base interactions energy: -596.025 where: short stacking energy: -244.566 Base-Backbone interact. energy: -1.555 local terms energy: -237.341911 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -65.881 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -754.286909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.286909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.286909 (E_RNA) where: Base-Base interactions energy: -526.707 where: short stacking energy: -221.842 Base-Backbone interact. energy: -1.666 local terms energy: -225.914005 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -733.724129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.724129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.724129 (E_RNA) where: Base-Base interactions energy: -516.681 where: short stacking energy: -212.497 Base-Backbone interact. energy: -1.229 local terms energy: -215.813546 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -658.962498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.962498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.962498 (E_RNA) where: Base-Base interactions energy: -454.107 where: short stacking energy: -199.101 Base-Backbone interact. energy: 1.161 local terms energy: -206.016818 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -612.355413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355413 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -193.485 Base-Backbone interact. energy: 0.300 local terms energy: -207.056799 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -621.249864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.249864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.249864 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.562 local terms energy: -186.034417 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -585.133127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133127 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -181.308 Base-Backbone interact. energy: 0.410 local terms energy: -180.045141 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -376.721354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.721354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.721354 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -131.070 Base-Backbone interact. energy: 0.313 local terms energy: -142.496642 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -18.932 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -864.033599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.033599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.033599 (E_RNA) where: Base-Base interactions energy: -611.390 where: short stacking energy: -264.146 Base-Backbone interact. energy: -2.512 local terms energy: -250.131700 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -840.291139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.291139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.291139 (E_RNA) where: Base-Base interactions energy: -608.419 where: short stacking energy: -244.743 Base-Backbone interact. energy: -1.189 local terms energy: -230.682556 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -829.492670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.492670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.492670 (E_RNA) where: Base-Base interactions energy: -589.843 where: short stacking energy: -259.600 Base-Backbone interact. energy: -0.850 local terms energy: -238.799976 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -70.682 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: 123 Temperature: 1.050000 Total energy: -773.076001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.076001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.076001 (E_RNA) where: Base-Base interactions energy: -542.613 where: short stacking energy: -246.435 Base-Backbone interact. energy: -1.111 local terms energy: -229.352086 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -735.658260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.658260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.658260 (E_RNA) where: Base-Base interactions energy: -509.788 where: short stacking energy: -220.873 Base-Backbone interact. energy: 0.947 local terms energy: -226.817003 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -633.227888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.227888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.227888 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -198.576 Base-Backbone interact. energy: -0.985 local terms energy: -202.715347 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -47.014 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: 123 Temperature: 1.200000 Total energy: -659.056421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.056421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.056421 (E_RNA) where: Base-Base interactions energy: -459.841 where: short stacking energy: -200.568 Base-Backbone interact. energy: -1.601 local terms energy: -197.614508 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -598.524849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524849 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -179.006 Base-Backbone interact. energy: -0.507 local terms energy: -180.568555 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -597.208107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208107 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -179.599 Base-Backbone interact. energy: 1.080 local terms energy: -185.427844 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -385.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909113 (E_RNA) where: Base-Base interactions energy: -222.750 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.629 local terms energy: -162.529920 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -22.473 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -871.665096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.665096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.665096 (E_RNA) where: Base-Base interactions energy: -612.291 where: short stacking energy: -273.910 Base-Backbone interact. energy: -2.947 local terms energy: -256.426737 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -75.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -826.367374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.367374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.367374 (E_RNA) where: Base-Base interactions energy: -591.948 where: short stacking energy: -247.375 Base-Backbone interact. energy: -1.139 local terms energy: -233.280210 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -61.424 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -834.918929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.918929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.918929 (E_RNA) where: Base-Base interactions energy: -593.090 where: short stacking energy: -262.254 Base-Backbone interact. energy: -0.123 local terms energy: -241.705852 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -790.929510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.929510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.929510 (E_RNA) where: Base-Base interactions energy: -558.999 where: short stacking energy: -235.599 Base-Backbone interact. energy: -1.445 local terms energy: -230.485379 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -746.993223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.993223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.993223 (E_RNA) where: Base-Base interactions energy: -511.987 where: short stacking energy: -230.386 Base-Backbone interact. energy: -0.810 local terms energy: -234.196174 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -648.534827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.534827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.534827 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -199.424 Base-Backbone interact. energy: 2.143 local terms energy: -196.926119 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -654.873283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.873283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.873283 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -190.001 Base-Backbone interact. energy: -1.284 local terms energy: -211.604112 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -575.810698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810698 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -174.615 Base-Backbone interact. energy: -1.376 local terms energy: -176.722447 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -604.953312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.953312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953312 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -180.378 Base-Backbone interact. energy: 0.360 local terms energy: -194.691889 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -374.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.134955 (E_RNA) where: Base-Base interactions energy: -227.333 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.135 local terms energy: -146.667001 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -879.923770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.923770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.923770 (E_RNA) where: Base-Base interactions energy: -620.061 where: short stacking energy: -266.755 Base-Backbone interact. energy: -1.480 local terms energy: -258.383183 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -832.063537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.063537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.063537 (E_RNA) where: Base-Base interactions energy: -598.032 where: short stacking energy: -269.956 Base-Backbone interact. energy: -0.607 local terms energy: -233.424591 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -817.161634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.161634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.161634 (E_RNA) where: Base-Base interactions energy: -571.955 where: short stacking energy: -241.621 Base-Backbone interact. energy: -0.335 local terms energy: -244.870733 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -776.151478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.151478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.151478 (E_RNA) where: Base-Base interactions energy: -554.199 where: short stacking energy: -238.082 Base-Backbone interact. energy: -0.201 local terms energy: -221.751390 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -737.615664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.615664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.615664 (E_RNA) where: Base-Base interactions energy: -516.988 where: short stacking energy: -230.603 Base-Backbone interact. energy: -1.334 local terms energy: -219.293641 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -62.724 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -691.122117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.122117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.122117 (E_RNA) where: Base-Base interactions energy: -485.175 where: short stacking energy: -200.794 Base-Backbone interact. energy: -1.203 local terms energy: -204.744154 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -611.548728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548728 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -175.780 Base-Backbone interact. energy: -0.063 local terms energy: -205.716177 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -616.952044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.952044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.952044 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -201.846 Base-Backbone interact. energy: -0.383 local terms energy: -180.337782 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -578.373614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373614 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.502 local terms energy: -180.693033 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -375.405404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.405404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.405404 (E_RNA) where: Base-Base interactions energy: -214.428 where: short stacking energy: -109.605 Base-Backbone interact. energy: 1.093 local terms energy: -162.071241 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -883.183167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.183167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.183167 (E_RNA) where: Base-Base interactions energy: -639.123 where: short stacking energy: -257.631 Base-Backbone interact. energy: -2.031 local terms energy: -242.029193 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -852.697251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.697251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.697251 (E_RNA) where: Base-Base interactions energy: -607.706 where: short stacking energy: -269.374 Base-Backbone interact. energy: -2.326 local terms energy: -242.664985 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -808.249528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.249528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.249528 (E_RNA) where: Base-Base interactions energy: -573.477 where: short stacking energy: -234.693 Base-Backbone interact. energy: -1.017 local terms energy: -233.755683 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -68.589 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -802.269082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.269082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.269082 (E_RNA) where: Base-Base interactions energy: -573.065 where: short stacking energy: -242.134 Base-Backbone interact. energy: -0.727 local terms energy: -228.477071 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -700.518433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.518433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.518433 (E_RNA) where: Base-Base interactions energy: -472.220 where: short stacking energy: -217.222 Base-Backbone interact. energy: -1.782 local terms energy: -226.516798 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -701.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.653246 (E_RNA) where: Base-Base interactions energy: -491.202 where: short stacking energy: -200.689 Base-Backbone interact. energy: 0.356 local terms energy: -210.807361 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -612.306099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.306099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306099 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -187.905 Base-Backbone interact. energy: -0.784 local terms energy: -188.815127 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -592.777204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777204 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -185.117 Base-Backbone interact. energy: 2.714 local terms energy: -180.966903 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -54.009 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -569.591697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591697 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.150 local terms energy: -163.682408 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -40.579 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -388.703017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.703017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.703017 (E_RNA) where: Base-Base interactions energy: -240.642 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.244 local terms energy: -147.816819 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -17.786 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -879.516064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.516064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.516064 (E_RNA) where: Base-Base interactions energy: -622.943 where: short stacking energy: -267.070 Base-Backbone interact. energy: -2.844 local terms energy: -253.729196 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -830.967823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.967823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.967823 (E_RNA) where: Base-Base interactions energy: -581.208 where: short stacking energy: -240.211 Base-Backbone interact. energy: -0.372 local terms energy: -249.388270 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -795.198160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.198160 (E_RNA) where: Base-Base interactions energy: -559.483 where: short stacking energy: -231.580 Base-Backbone interact. energy: -0.750 local terms energy: -234.964928 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -770.371361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.371361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.371361 (E_RNA) where: Base-Base interactions energy: -551.623 where: short stacking energy: -238.805 Base-Backbone interact. energy: -3.149 local terms energy: -215.599623 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -57.375 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -717.850414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.850414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.850414 (E_RNA) where: Base-Base interactions energy: -507.380 where: short stacking energy: -211.846 Base-Backbone interact. energy: -0.691 local terms energy: -209.779343 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -726.693693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.693693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.693693 (E_RNA) where: Base-Base interactions energy: -517.384 where: short stacking energy: -227.838 Base-Backbone interact. energy: -0.812 local terms energy: -208.497592 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -619.410023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.410023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.410023 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -193.644 Base-Backbone interact. energy: -0.395 local terms energy: -200.478609 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -585.779271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779271 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -172.118 Base-Backbone interact. energy: 1.300 local terms energy: -197.437794 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -598.621976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621976 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.735 local terms energy: -182.743782 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -375.794357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.794357 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -117.149 Base-Backbone interact. energy: 1.658 local terms energy: -150.332582 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -877.049888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.049888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.049888 (E_RNA) where: Base-Base interactions energy: -630.986 where: short stacking energy: -262.338 Base-Backbone interact. energy: -1.337 local terms energy: -244.726624 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -846.764457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.764457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.764457 (E_RNA) where: Base-Base interactions energy: -598.715 where: short stacking energy: -250.672 Base-Backbone interact. energy: -2.070 local terms energy: -245.978904 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -68.156 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -822.352882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.352882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.352882 (E_RNA) where: Base-Base interactions energy: -584.873 where: short stacking energy: -249.189 Base-Backbone interact. energy: -1.246 local terms energy: -236.234190 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -777.267029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.267029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.267029 (E_RNA) where: Base-Base interactions energy: -552.478 where: short stacking energy: -225.925 Base-Backbone interact. energy: -2.454 local terms energy: -222.334664 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -61.402 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -717.527397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.527397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.527397 (E_RNA) where: Base-Base interactions energy: -507.895 where: short stacking energy: -203.776 Base-Backbone interact. energy: -1.140 local terms energy: -208.492087 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -45.619 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -714.440988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.440988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.440988 (E_RNA) where: Base-Base interactions energy: -495.407 where: short stacking energy: -208.183 Base-Backbone interact. energy: -1.228 local terms energy: -217.806344 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -63.908 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -641.562871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.562871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.562871 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -188.121 Base-Backbone interact. energy: -1.835 local terms energy: -206.130306 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -603.135003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135003 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -166.891 Base-Backbone interact. energy: -1.734 local terms energy: -171.331320 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -45.826 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -572.326116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326116 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.755 local terms energy: -170.374127 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -383.727397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.727397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.727397 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.600 local terms energy: -151.799893 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.643 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -884.831381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.831381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.831381 (E_RNA) where: Base-Base interactions energy: -634.631 where: short stacking energy: -258.099 Base-Backbone interact. energy: -1.373 local terms energy: -248.826954 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -850.315694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.315694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.315694 (E_RNA) where: Base-Base interactions energy: -606.532 where: short stacking energy: -259.937 Base-Backbone interact. energy: 1.001 local terms energy: -244.784746 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -816.920340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.920340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.920340 (E_RNA) where: Base-Base interactions energy: -594.491 where: short stacking energy: -253.262 Base-Backbone interact. energy: -0.654 local terms energy: -221.775175 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -71.964 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -817.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.156921 (E_RNA) where: Base-Base interactions energy: -572.641 where: short stacking energy: -245.465 Base-Backbone interact. energy: -1.742 local terms energy: -242.774408 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -738.549159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.549159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.549159 (E_RNA) where: Base-Base interactions energy: -540.780 where: short stacking energy: -224.222 Base-Backbone interact. energy: 0.242 local terms energy: -198.011559 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -654.992510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.992510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.992510 (E_RNA) where: Base-Base interactions energy: -459.434 where: short stacking energy: -205.658 Base-Backbone interact. energy: -1.419 local terms energy: -194.139290 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.907 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -711.400819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.400819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.400819 (E_RNA) where: Base-Base interactions energy: -490.117 where: short stacking energy: -211.295 Base-Backbone interact. energy: 0.145 local terms energy: -221.428256 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -614.317549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.317549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317549 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -176.430 Base-Backbone interact. energy: -0.501 local terms energy: -180.729978 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -41.132 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -551.961480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961480 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.344 local terms energy: -175.671089 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -368.011674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011674 (E_RNA) where: Base-Base interactions energy: -213.142 where: short stacking energy: -96.326 Base-Backbone interact. energy: 0.765 local terms energy: -155.634806 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -9.632 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -879.308649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.308649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.308649 (E_RNA) where: Base-Base interactions energy: -633.952 where: short stacking energy: -262.575 Base-Backbone interact. energy: -1.023 local terms energy: -244.334099 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -832.611979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.611979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.611979 (E_RNA) where: Base-Base interactions energy: -596.610 where: short stacking energy: -248.820 Base-Backbone interact. energy: -1.467 local terms energy: -234.535019 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -807.256718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.256718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.256718 (E_RNA) where: Base-Base interactions energy: -560.176 where: short stacking energy: -240.206 Base-Backbone interact. energy: 0.841 local terms energy: -247.921539 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -63.149 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -796.484908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.484908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.484908 (E_RNA) where: Base-Base interactions energy: -560.233 where: short stacking energy: -242.182 Base-Backbone interact. energy: -1.330 local terms energy: -234.920988 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -716.062408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.062408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.062408 (E_RNA) where: Base-Base interactions energy: -510.929 where: short stacking energy: -224.471 Base-Backbone interact. energy: -0.261 local terms energy: -204.871580 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -635.929910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.929910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.929910 (E_RNA) where: Base-Base interactions energy: -446.664 where: short stacking energy: -195.074 Base-Backbone interact. energy: 1.958 local terms energy: -191.224137 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -682.924060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.924060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.924060 (E_RNA) where: Base-Base interactions energy: -505.382 where: short stacking energy: -211.705 Base-Backbone interact. energy: -1.455 local terms energy: -176.087869 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -609.911958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.911958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911958 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.557 local terms energy: -183.949207 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -541.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925713 (E_RNA) where: Base-Base interactions energy: -373.284 where: short stacking energy: -159.136 Base-Backbone interact. energy: -1.009 local terms energy: -167.632055 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -421.105565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.105565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.105565 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.301 local terms energy: -165.226984 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -877.290661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.290661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.290661 (E_RNA) where: Base-Base interactions energy: -631.307 where: short stacking energy: -261.834 Base-Backbone interact. energy: 1.475 local terms energy: -247.459057 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -67.275 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -820.235381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.235381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.235381 (E_RNA) where: Base-Base interactions energy: -573.075 where: short stacking energy: -247.444 Base-Backbone interact. energy: -0.811 local terms energy: -246.349721 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -817.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.562485 (E_RNA) where: Base-Base interactions energy: -571.245 where: short stacking energy: -247.303 Base-Backbone interact. energy: -2.843 local terms energy: -243.474246 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -788.397950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.397950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.397950 (E_RNA) where: Base-Base interactions energy: -557.644 where: short stacking energy: -227.408 Base-Backbone interact. energy: -1.985 local terms energy: -228.769057 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -715.581571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.581571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.581571 (E_RNA) where: Base-Base interactions energy: -504.434 where: short stacking energy: -207.136 Base-Backbone interact. energy: 0.333 local terms energy: -211.481200 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -701.128265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.128265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.128265 (E_RNA) where: Base-Base interactions energy: -503.422 where: short stacking energy: -199.908 Base-Backbone interact. energy: 0.132 local terms energy: -197.837711 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -670.592676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.592676 (E_RNA) where: Base-Base interactions energy: -480.576 where: short stacking energy: -206.370 Base-Backbone interact. energy: 0.832 local terms energy: -190.849570 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -47.099 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -590.040758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040758 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -179.132 Base-Backbone interact. energy: -1.884 local terms energy: -175.018257 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -43.039 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: 131 Temperature: 1.300000 Total energy: -582.309428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.309428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309428 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -166.731 Base-Backbone interact. energy: 3.377 local terms energy: -195.113534 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -47.949 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -404.555125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.555125 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -137.694 Base-Backbone interact. energy: 0.157 local terms energy: -153.584661 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -890.794067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.794067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.794067 (E_RNA) where: Base-Base interactions energy: -630.943 where: short stacking energy: -266.481 Base-Backbone interact. energy: 0.069 local terms energy: -259.919789 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -811.186938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.186938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.186938 (E_RNA) where: Base-Base interactions energy: -567.471 where: short stacking energy: -255.769 Base-Backbone interact. energy: -1.192 local terms energy: -242.524104 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -798.228336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.228336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.228336 (E_RNA) where: Base-Base interactions energy: -575.723 where: short stacking energy: -234.074 Base-Backbone interact. energy: -0.956 local terms energy: -221.549185 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -63.143 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -832.271282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.271282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.271282 (E_RNA) where: Base-Base interactions energy: -596.199 where: short stacking energy: -248.400 Base-Backbone interact. energy: -0.215 local terms energy: -235.856620 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -738.158356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.158356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.158356 (E_RNA) where: Base-Base interactions energy: -519.236 where: short stacking energy: -216.811 Base-Backbone interact. energy: -0.394 local terms energy: -218.527742 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -50.448 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -672.023638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.023638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.023638 (E_RNA) where: Base-Base interactions energy: -477.042 where: short stacking energy: -199.002 Base-Backbone interact. energy: -0.179 local terms energy: -194.802605 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -658.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.282482 (E_RNA) where: Base-Base interactions energy: -453.812 where: short stacking energy: -196.344 Base-Backbone interact. energy: 0.505 local terms energy: -204.975807 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -554.429665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.429665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429665 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -172.080 Base-Backbone interact. energy: 0.747 local terms energy: -183.363923 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -543.890129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.890129 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.485 local terms energy: -172.358836 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -446.753530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.753530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.753530 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -136.073 Base-Backbone interact. energy: 1.426 local terms energy: -163.875027 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -878.727487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.727487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.727487 (E_RNA) where: Base-Base interactions energy: -631.619 where: short stacking energy: -254.680 Base-Backbone interact. energy: 0.277 local terms energy: -247.385727 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -68.878 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -815.888548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.888548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.888548 (E_RNA) where: Base-Base interactions energy: -573.392 where: short stacking energy: -251.083 Base-Backbone interact. energy: -0.938 local terms energy: -241.558046 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -63.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -813.763534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.763534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.763534 (E_RNA) where: Base-Base interactions energy: -580.052 where: short stacking energy: -240.563 Base-Backbone interact. energy: -1.183 local terms energy: -232.528319 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -821.733365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.733365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.733365 (E_RNA) where: Base-Base interactions energy: -588.907 where: short stacking energy: -247.984 Base-Backbone interact. energy: 0.021 local terms energy: -232.847321 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -752.720337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.720337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.720337 (E_RNA) where: Base-Base interactions energy: -541.246 where: short stacking energy: -240.147 Base-Backbone interact. energy: -0.765 local terms energy: -210.709642 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -676.520885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.520885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.520885 (E_RNA) where: Base-Base interactions energy: -464.664 where: short stacking energy: -200.563 Base-Backbone interact. energy: -2.068 local terms energy: -209.788562 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -47.696 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: 133 Temperature: 1.200000 Total energy: -635.735199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.735199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.735199 (E_RNA) where: Base-Base interactions energy: -453.863 where: short stacking energy: -197.706 Base-Backbone interact. energy: -0.729 local terms energy: -181.143939 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -589.415850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415850 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -176.586 Base-Backbone interact. energy: 0.592 local terms energy: -179.279320 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -35.161 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -518.594433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.594433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.594433 (E_RNA) where: Base-Base interactions energy: -333.678 where: short stacking energy: -166.175 Base-Backbone interact. energy: 1.219 local terms energy: -186.135347 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -412.825813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.825813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.825813 (E_RNA) where: Base-Base interactions energy: -256.043 where: short stacking energy: -114.329 Base-Backbone interact. energy: -1.013 local terms energy: -155.769678 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -19.711 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -886.875464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.875464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.875464 (E_RNA) where: Base-Base interactions energy: -630.621 where: short stacking energy: -257.393 Base-Backbone interact. energy: -0.545 local terms energy: -255.709149 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -65.561 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -796.902919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.902919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.902919 (E_RNA) where: Base-Base interactions energy: -562.129 where: short stacking energy: -245.570 Base-Backbone interact. energy: -1.360 local terms energy: -233.414251 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -850.717130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.717130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.717130 (E_RNA) where: Base-Base interactions energy: -606.113 where: short stacking energy: -267.756 Base-Backbone interact. energy: -1.827 local terms energy: -242.777756 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -68.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -815.505519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.505519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.505519 (E_RNA) where: Base-Base interactions energy: -588.553 where: short stacking energy: -243.457 Base-Backbone interact. energy: -0.819 local terms energy: -226.133458 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -707.331293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.331293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.331293 (E_RNA) where: Base-Base interactions energy: -492.214 where: short stacking energy: -194.113 Base-Backbone interact. energy: -1.072 local terms energy: -214.044863 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -705.175207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.175207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.175207 (E_RNA) where: Base-Base interactions energy: -496.220 where: short stacking energy: -204.401 Base-Backbone interact. energy: -0.548 local terms energy: -208.406494 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -691.341639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.341639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.341639 (E_RNA) where: Base-Base interactions energy: -487.088 where: short stacking energy: -222.946 Base-Backbone interact. energy: -1.350 local terms energy: -202.903806 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -536.345383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.345383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.345383 (E_RNA) where: Base-Base interactions energy: -362.133 where: short stacking energy: -165.814 Base-Backbone interact. energy: 1.718 local terms energy: -175.930473 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -33.009 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -556.206154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206154 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.631 local terms energy: -167.654755 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -395.471821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.471821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.471821 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -119.530 Base-Backbone interact. energy: -1.114 local terms energy: -154.055413 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -883.961681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.961681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.961681 (E_RNA) where: Base-Base interactions energy: -641.317 where: short stacking energy: -254.231 Base-Backbone interact. energy: -1.441 local terms energy: -241.203613 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -848.928252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.928252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.928252 (E_RNA) where: Base-Base interactions energy: -601.393 where: short stacking energy: -266.852 Base-Backbone interact. energy: -1.820 local terms energy: -245.715851 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -793.270040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.270040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.270040 (E_RNA) where: Base-Base interactions energy: -561.165 where: short stacking energy: -245.612 Base-Backbone interact. energy: 0.554 local terms energy: -232.659966 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -811.152367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.152367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.152367 (E_RNA) where: Base-Base interactions energy: -573.752 where: short stacking energy: -244.280 Base-Backbone interact. energy: -1.528 local terms energy: -235.872820 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -71.691 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -756.017238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.017238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.017238 (E_RNA) where: Base-Base interactions energy: -536.721 where: short stacking energy: -235.405 Base-Backbone interact. energy: 1.700 local terms energy: -220.996317 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -60.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -702.072289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.072289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.072289 (E_RNA) where: Base-Base interactions energy: -501.319 where: short stacking energy: -214.619 Base-Backbone interact. energy: 0.473 local terms energy: -201.225671 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -699.609791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.609791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.609791 (E_RNA) where: Base-Base interactions energy: -484.104 where: short stacking energy: -216.954 Base-Backbone interact. energy: -0.570 local terms energy: -214.936515 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -593.308085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308085 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -187.793 Base-Backbone interact. energy: 1.123 local terms energy: -193.942269 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -510.347822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347822 (E_RNA) where: Base-Base interactions energy: -345.958 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.996 local terms energy: -163.393720 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -36.168 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -439.064594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.064594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.064594 (E_RNA) where: Base-Base interactions energy: -256.233 where: short stacking energy: -126.691 Base-Backbone interact. energy: 0.643 local terms energy: -183.474125 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -896.687789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.687789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.687789 (E_RNA) where: Base-Base interactions energy: -645.014 where: short stacking energy: -265.333 Base-Backbone interact. energy: 0.121 local terms energy: -251.794886 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -848.835027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.835027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.835027 (E_RNA) where: Base-Base interactions energy: -597.363 where: short stacking energy: -264.147 Base-Backbone interact. energy: -3.433 local terms energy: -248.039362 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -836.150197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.150197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.150197 (E_RNA) where: Base-Base interactions energy: -596.255 where: short stacking energy: -250.557 Base-Backbone interact. energy: -1.574 local terms energy: -238.321339 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -794.558004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.558004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.558004 (E_RNA) where: Base-Base interactions energy: -556.362 where: short stacking energy: -236.996 Base-Backbone interact. energy: -1.020 local terms energy: -237.175518 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -744.885331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.885331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.885331 (E_RNA) where: Base-Base interactions energy: -532.988 where: short stacking energy: -218.910 Base-Backbone interact. energy: -2.054 local terms energy: -209.843582 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -722.103629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.103629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.103629 (E_RNA) where: Base-Base interactions energy: -514.177 where: short stacking energy: -216.504 Base-Backbone interact. energy: -1.783 local terms energy: -206.143268 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -59.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -726.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.277114 (E_RNA) where: Base-Base interactions energy: -521.523 where: short stacking energy: -238.472 Base-Backbone interact. energy: -0.306 local terms energy: -204.447840 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -579.092943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092943 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.011 local terms energy: -188.599378 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -42.899 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: 136 Temperature: 1.300000 Total energy: -518.078380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.078380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078380 (E_RNA) where: Base-Base interactions energy: -345.296 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.445 local terms energy: -172.337961 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.494 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -411.973369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.973369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.973369 (E_RNA) where: Base-Base interactions energy: -260.595 where: short stacking energy: -128.560 Base-Backbone interact. energy: -1.462 local terms energy: -149.916882 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -889.872094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.872094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.872094 (E_RNA) where: Base-Base interactions energy: -633.405 where: short stacking energy: -262.821 Base-Backbone interact. energy: -1.347 local terms energy: -255.120952 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -69.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -850.777820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.777820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.777820 (E_RNA) where: Base-Base interactions energy: -592.963 where: short stacking energy: -238.318 Base-Backbone interact. energy: -1.296 local terms energy: -256.519447 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -845.010260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.010260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.010260 (E_RNA) where: Base-Base interactions energy: -594.311 where: short stacking energy: -258.430 Base-Backbone interact. energy: -2.132 local terms energy: -248.567882 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -783.884142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.884142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.884142 (E_RNA) where: Base-Base interactions energy: -546.806 where: short stacking energy: -242.309 Base-Backbone interact. energy: -0.714 local terms energy: -236.364811 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -767.489341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.489341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.489341 (E_RNA) where: Base-Base interactions energy: -559.701 where: short stacking energy: -223.646 Base-Backbone interact. energy: -0.785 local terms energy: -207.003548 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -706.949048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.949048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.949048 (E_RNA) where: Base-Base interactions energy: -508.302 where: short stacking energy: -212.596 Base-Backbone interact. energy: -1.328 local terms energy: -197.318453 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -56.864 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -676.670902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.670902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.670902 (E_RNA) where: Base-Base interactions energy: -479.271 where: short stacking energy: -192.718 Base-Backbone interact. energy: 0.958 local terms energy: -198.357995 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -48.336 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -571.792659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792659 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -163.787 Base-Backbone interact. energy: -1.971 local terms energy: -174.025579 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -477.654771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.654771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.654771 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.636 local terms energy: -160.120369 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -405.094455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.094455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.094455 (E_RNA) where: Base-Base interactions energy: -260.406 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.454 local terms energy: -144.234695 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -878.016393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.016393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.016393 (E_RNA) where: Base-Base interactions energy: -638.295 where: short stacking energy: -254.722 Base-Backbone interact. energy: -2.174 local terms energy: -237.547604 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -66.516 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: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -850.640408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.640408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.640408 (E_RNA) where: Base-Base interactions energy: -606.094 where: short stacking energy: -255.720 Base-Backbone interact. energy: -0.921 local terms energy: -243.625426 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -842.435935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.435935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.435935 (E_RNA) where: Base-Base interactions energy: -594.026 where: short stacking energy: -251.283 Base-Backbone interact. energy: -2.059 local terms energy: -246.350902 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -784.582756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.582756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.582756 (E_RNA) where: Base-Base interactions energy: -555.296 where: short stacking energy: -247.758 Base-Backbone interact. energy: -1.211 local terms energy: -228.076359 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -756.787043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.787043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.787043 (E_RNA) where: Base-Base interactions energy: -534.583 where: short stacking energy: -216.423 Base-Backbone interact. energy: -1.442 local terms energy: -220.762764 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -57.809 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -726.845224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.845224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.845224 (E_RNA) where: Base-Base interactions energy: -525.730 where: short stacking energy: -220.822 Base-Backbone interact. energy: 0.365 local terms energy: -201.480922 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -660.717058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.717058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.717058 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -180.417 Base-Backbone interact. energy: -1.797 local terms energy: -211.936269 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -584.328997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328997 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -173.452 Base-Backbone interact. energy: 0.725 local terms energy: -182.511155 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -511.503166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503166 (E_RNA) where: Base-Base interactions energy: -338.695 where: short stacking energy: -145.440 Base-Backbone interact. energy: -1.550 local terms energy: -171.257819 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -442.759739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.759739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.759739 (E_RNA) where: Base-Base interactions energy: -283.918 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.785 local terms energy: -158.057155 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -874.117179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.117179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.117179 (E_RNA) where: Base-Base interactions energy: -622.996 where: short stacking energy: -249.444 Base-Backbone interact. energy: -0.756 local terms energy: -250.365705 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -67.176 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -863.299838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.299838 (E_RNA) where: Base-Base interactions energy: -603.376 where: short stacking energy: -245.558 Base-Backbone interact. energy: -2.024 local terms energy: -257.900600 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -69.643 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -822.680577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.680577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.680577 (E_RNA) where: Base-Base interactions energy: -578.973 where: short stacking energy: -246.430 Base-Backbone interact. energy: -1.084 local terms energy: -242.624281 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -71.861 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -797.154722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.154722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.154722 (E_RNA) where: Base-Base interactions energy: -557.302 where: short stacking energy: -249.930 Base-Backbone interact. energy: -1.213 local terms energy: -238.639979 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -755.010843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.010843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.010843 (E_RNA) where: Base-Base interactions energy: -539.938 where: short stacking energy: -225.717 Base-Backbone interact. energy: -0.939 local terms energy: -214.133219 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -711.646052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.646052 (E_RNA) where: Base-Base interactions energy: -504.347 where: short stacking energy: -233.401 Base-Backbone interact. energy: -1.877 local terms energy: -205.422218 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -54.431 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: 139 Temperature: 1.200000 Total energy: -702.140004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.140004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.140004 (E_RNA) where: Base-Base interactions energy: -492.071 where: short stacking energy: -198.363 Base-Backbone interact. energy: -0.516 local terms energy: -209.552827 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -638.609083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.609083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.609083 (E_RNA) where: Base-Base interactions energy: -447.528 where: short stacking energy: -196.206 Base-Backbone interact. energy: -0.591 local terms energy: -190.490308 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -511.403671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.403671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.403671 (E_RNA) where: Base-Base interactions energy: -345.227 where: short stacking energy: -155.512 Base-Backbone interact. energy: 0.176 local terms energy: -166.352369 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -429.968085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.968085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.968085 (E_RNA) where: Base-Base interactions energy: -270.778 where: short stacking energy: -146.666 Base-Backbone interact. energy: 0.749 local terms energy: -159.939172 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -28.806 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -891.842028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.842028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.842028 (E_RNA) where: Base-Base interactions energy: -637.926 where: short stacking energy: -262.176 Base-Backbone interact. energy: -2.412 local terms energy: -251.503684 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -842.700422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.700422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.700422 (E_RNA) where: Base-Base interactions energy: -621.288 where: short stacking energy: -251.026 Base-Backbone interact. energy: 2.643 local terms energy: -224.055323 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -821.218949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.218949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.218949 (E_RNA) where: Base-Base interactions energy: -582.876 where: short stacking energy: -249.863 Base-Backbone interact. energy: -2.188 local terms energy: -236.154681 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -805.800671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.800671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.800671 (E_RNA) where: Base-Base interactions energy: -579.379 where: short stacking energy: -255.421 Base-Backbone interact. energy: -0.612 local terms energy: -225.810422 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -64.765 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -728.926283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.926283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.926283 (E_RNA) where: Base-Base interactions energy: -537.277 where: short stacking energy: -218.674 Base-Backbone interact. energy: -0.409 local terms energy: -191.240527 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -53.739 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -712.007519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.007519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.007519 (E_RNA) where: Base-Base interactions energy: -513.447 where: short stacking energy: -227.016 Base-Backbone interact. energy: -0.583 local terms energy: -197.977418 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -712.719358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.719358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.719358 (E_RNA) where: Base-Base interactions energy: -517.096 where: short stacking energy: -225.072 Base-Backbone interact. energy: 0.382 local terms energy: -196.005700 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -629.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.546884 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -193.407 Base-Backbone interact. energy: 1.880 local terms energy: -189.113725 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -531.955804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.955804 (E_RNA) where: Base-Base interactions energy: -345.854 where: short stacking energy: -161.374 Base-Backbone interact. energy: -1.706 local terms energy: -184.395794 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -38.279 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -427.111270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.111270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.111270 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.239 local terms energy: -164.424489 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -26.828 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -882.046273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.046273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.046273 (E_RNA) where: Base-Base interactions energy: -636.009 where: short stacking energy: -257.493 Base-Backbone interact. energy: 0.764 local terms energy: -246.800902 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -845.279430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.279430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.279430 (E_RNA) where: Base-Base interactions energy: -612.541 where: short stacking energy: -236.730 Base-Backbone interact. energy: -2.693 local terms energy: -230.044962 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -808.148463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.148463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.148463 (E_RNA) where: Base-Base interactions energy: -574.423 where: short stacking energy: -249.409 Base-Backbone interact. energy: -1.619 local terms energy: -232.106320 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -65.742 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -799.976804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.976804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.976804 (E_RNA) where: Base-Base interactions energy: -587.173 where: short stacking energy: -239.184 Base-Backbone interact. energy: -0.561 local terms energy: -212.243199 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -60.016 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -759.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.882332 (E_RNA) where: Base-Base interactions energy: -538.718 where: short stacking energy: -219.006 Base-Backbone interact. energy: -2.078 local terms energy: -219.086903 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -713.487909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.487909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.487909 (E_RNA) where: Base-Base interactions energy: -508.644 where: short stacking energy: -215.435 Base-Backbone interact. energy: -0.374 local terms energy: -204.470055 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -47.874 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -699.772920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.772920 (E_RNA) where: Base-Base interactions energy: -499.847 where: short stacking energy: -211.016 Base-Backbone interact. energy: -0.473 local terms energy: -199.453685 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -622.045838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.045838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.045838 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -171.275 Base-Backbone interact. energy: 0.086 local terms energy: -196.927480 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -39.564 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -483.053717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053717 (E_RNA) where: Base-Base interactions energy: -329.706 where: short stacking energy: -151.467 Base-Backbone interact. energy: 0.799 local terms energy: -154.147065 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -447.394009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.394009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.394009 (E_RNA) where: Base-Base interactions energy: -289.159 where: short stacking energy: -129.551 Base-Backbone interact. energy: 1.842 local terms energy: -160.076850 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -28.095 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -878.191789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.191789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.191789 (E_RNA) where: Base-Base interactions energy: -626.131 where: short stacking energy: -261.223 Base-Backbone interact. energy: 0.558 local terms energy: -252.618663 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -857.664491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.664491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.664491 (E_RNA) where: Base-Base interactions energy: -620.220 where: short stacking energy: -245.340 Base-Backbone interact. energy: -1.819 local terms energy: -235.624789 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -858.960263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.960263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.960263 (E_RNA) where: Base-Base interactions energy: -605.272 where: short stacking energy: -246.617 Base-Backbone interact. energy: -0.259 local terms energy: -253.429774 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -808.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.809635 (E_RNA) where: Base-Base interactions energy: -574.961 where: short stacking energy: -247.150 Base-Backbone interact. energy: -0.895 local terms energy: -232.953839 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -730.111223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.111223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.111223 (E_RNA) where: Base-Base interactions energy: -514.758 where: short stacking energy: -211.755 Base-Backbone interact. energy: 0.242 local terms energy: -215.594384 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -727.440387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.440387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.440387 (E_RNA) where: Base-Base interactions energy: -519.899 where: short stacking energy: -222.484 Base-Backbone interact. energy: -1.467 local terms energy: -206.074905 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -59.173 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -708.423698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.423698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.423698 (E_RNA) where: Base-Base interactions energy: -499.503 where: short stacking energy: -218.331 Base-Backbone interact. energy: 0.448 local terms energy: -209.368317 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -620.436392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.436392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.436392 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -179.758 Base-Backbone interact. energy: -0.553 local terms energy: -206.906191 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -46.637 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -465.627910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.627910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.627910 (E_RNA) where: Base-Base interactions energy: -294.126 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.716 local terms energy: -170.785716 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -425.687839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.687839 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -108.605 Base-Backbone interact. energy: -2.462 local terms energy: -169.203712 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -887.113909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.113909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.113909 (E_RNA) where: Base-Base interactions energy: -629.823 where: short stacking energy: -255.008 Base-Backbone interact. energy: -0.124 local terms energy: -257.167023 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -70.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -853.733740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.733740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.733740 (E_RNA) where: Base-Base interactions energy: -615.381 where: short stacking energy: -250.763 Base-Backbone interact. energy: -1.325 local terms energy: -237.027587 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -858.652150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.652150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.652150 (E_RNA) where: Base-Base interactions energy: -610.170 where: short stacking energy: -262.763 Base-Backbone interact. energy: 0.193 local terms energy: -248.674752 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -803.286115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.286115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.286115 (E_RNA) where: Base-Base interactions energy: -561.006 where: short stacking energy: -259.403 Base-Backbone interact. energy: -0.689 local terms energy: -241.591613 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -724.801132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.801132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.801132 (E_RNA) where: Base-Base interactions energy: -512.983 where: short stacking energy: -211.258 Base-Backbone interact. energy: -2.166 local terms energy: -209.652012 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -718.290872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.290872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.290872 (E_RNA) where: Base-Base interactions energy: -505.485 where: short stacking energy: -216.037 Base-Backbone interact. energy: -1.338 local terms energy: -211.467568 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -665.988380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.988380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.988380 (E_RNA) where: Base-Base interactions energy: -469.195 where: short stacking energy: -188.534 Base-Backbone interact. energy: -1.055 local terms energy: -195.738869 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -671.665527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.665527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.665527 (E_RNA) where: Base-Base interactions energy: -484.573 where: short stacking energy: -205.352 Base-Backbone interact. energy: -0.416 local terms energy: -186.677129 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -52.908 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -464.164836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.164836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.164836 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -136.115 Base-Backbone interact. energy: -2.293 local terms energy: -157.738938 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -377.175376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.175376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.175376 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -106.760 Base-Backbone interact. energy: 2.971 local terms energy: -137.010653 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -879.844700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.844700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.844700 (E_RNA) where: Base-Base interactions energy: -630.379 where: short stacking energy: -265.151 Base-Backbone interact. energy: -1.388 local terms energy: -248.077446 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -65.587 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -862.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.448272 (E_RNA) where: Base-Base interactions energy: -609.681 where: short stacking energy: -248.094 Base-Backbone interact. energy: -1.121 local terms energy: -251.646005 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -68.377 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -846.956449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.956449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.956449 (E_RNA) where: Base-Base interactions energy: -603.866 where: short stacking energy: -253.433 Base-Backbone interact. energy: -3.882 local terms energy: -239.207880 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -65.802 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -793.499882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.499882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.499882 (E_RNA) where: Base-Base interactions energy: -554.497 where: short stacking energy: -243.246 Base-Backbone interact. energy: -0.058 local terms energy: -238.945126 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -67.584 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -729.274234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.274234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.274234 (E_RNA) where: Base-Base interactions energy: -504.448 where: short stacking energy: -212.950 Base-Backbone interact. energy: -1.463 local terms energy: -223.363207 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -721.461981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.461981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.461981 (E_RNA) where: Base-Base interactions energy: -521.499 where: short stacking energy: -205.654 Base-Backbone interact. energy: 0.046 local terms energy: -200.009627 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.411 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -732.962295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.962295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.962295 (E_RNA) where: Base-Base interactions energy: -522.719 where: short stacking energy: -233.008 Base-Backbone interact. energy: -0.623 local terms energy: -209.619760 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -646.900319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.900319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.900319 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -193.733 Base-Backbone interact. energy: -2.106 local terms energy: -189.833872 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -468.372885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.372885 (E_RNA) where: Base-Base interactions energy: -302.532 where: short stacking energy: -149.636 Base-Backbone interact. energy: -3.037 local terms energy: -162.803905 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -385.669705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.669705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.669705 (E_RNA) where: Base-Base interactions energy: -253.930 where: short stacking energy: -101.442 Base-Backbone interact. energy: -1.295 local terms energy: -130.444649 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -5.250 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -890.148094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.148094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.148094 (E_RNA) where: Base-Base interactions energy: -633.193 where: short stacking energy: -258.255 Base-Backbone interact. energy: -1.114 local terms energy: -255.840660 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -70.108 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -853.951397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.951397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.951397 (E_RNA) where: Base-Base interactions energy: -603.645 where: short stacking energy: -257.260 Base-Backbone interact. energy: -0.915 local terms energy: -249.391561 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -839.188328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.188328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.188328 (E_RNA) where: Base-Base interactions energy: -599.459 where: short stacking energy: -252.448 Base-Backbone interact. energy: -1.682 local terms energy: -238.046599 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -782.903462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.903462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.903462 (E_RNA) where: Base-Base interactions energy: -544.850 where: short stacking energy: -247.032 Base-Backbone interact. energy: -0.915 local terms energy: -237.138136 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -69.274 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -703.358676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.358676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.358676 (E_RNA) where: Base-Base interactions energy: -503.425 where: short stacking energy: -219.692 Base-Backbone interact. energy: -1.110 local terms energy: -198.823325 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -760.588216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.588216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.588216 (E_RNA) where: Base-Base interactions energy: -543.213 where: short stacking energy: -243.317 Base-Backbone interact. energy: 0.041 local terms energy: -217.416429 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -71.524 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -718.897403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.897403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.897403 (E_RNA) where: Base-Base interactions energy: -507.414 where: short stacking energy: -211.349 Base-Backbone interact. energy: -0.489 local terms energy: -210.994557 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -49.890 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -620.707585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.707585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.707585 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.493 local terms energy: -186.724898 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -471.183016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.183016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.183016 (E_RNA) where: Base-Base interactions energy: -299.239 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.569 local terms energy: -171.375346 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -371.051073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.051073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.051073 (E_RNA) where: Base-Base interactions energy: -245.240 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.560 local terms energy: -125.251179 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -863.116000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.116000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.116000 (E_RNA) where: Base-Base interactions energy: -624.555 where: short stacking energy: -265.087 Base-Backbone interact. energy: -1.458 local terms energy: -237.103092 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -70.581 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -853.304426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.304426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.304426 (E_RNA) where: Base-Base interactions energy: -605.397 where: short stacking energy: -263.631 Base-Backbone interact. energy: -3.099 local terms energy: -244.809113 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -836.715060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.715060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.715060 (E_RNA) where: Base-Base interactions energy: -591.181 where: short stacking energy: -241.446 Base-Backbone interact. energy: -1.493 local terms energy: -244.041343 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -822.866283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.866283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.866283 (E_RNA) where: Base-Base interactions energy: -581.170 where: short stacking energy: -247.086 Base-Backbone interact. energy: -1.640 local terms energy: -240.055499 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -778.715387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.715387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.715387 (E_RNA) where: Base-Base interactions energy: -545.848 where: short stacking energy: -243.043 Base-Backbone interact. energy: -0.709 local terms energy: -232.158151 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -700.368122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.368122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.368122 (E_RNA) where: Base-Base interactions energy: -492.068 where: short stacking energy: -213.761 Base-Backbone interact. energy: 0.338 local terms energy: -208.638411 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -50.040 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -717.525171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.525171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.525171 (E_RNA) where: Base-Base interactions energy: -515.705 where: short stacking energy: -222.050 Base-Backbone interact. energy: -1.528 local terms energy: -200.292410 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -619.218920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.218920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.218920 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -187.499 Base-Backbone interact. energy: -1.798 local terms energy: -182.353312 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -41.043 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: 146 Temperature: 1.300000 Total energy: -490.503913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.503913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503913 (E_RNA) where: Base-Base interactions energy: -322.301 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.559 local terms energy: -167.644063 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -35.247 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: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -428.980161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.980161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.980161 (E_RNA) where: Base-Base interactions energy: -267.237 where: short stacking energy: -126.885 Base-Backbone interact. energy: -1.458 local terms energy: -160.284540 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -18.899 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: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -864.979834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.979834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.979834 (E_RNA) where: Base-Base interactions energy: -617.451 where: short stacking energy: -256.188 Base-Backbone interact. energy: 0.628 local terms energy: -248.156914 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -859.779198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.779198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.779198 (E_RNA) where: Base-Base interactions energy: -612.792 where: short stacking energy: -249.079 Base-Backbone interact. energy: -1.510 local terms energy: -245.477867 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -844.677794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.677794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.677794 (E_RNA) where: Base-Base interactions energy: -589.544 where: short stacking energy: -236.341 Base-Backbone interact. energy: -0.588 local terms energy: -254.545120 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -808.410104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.410104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.410104 (E_RNA) where: Base-Base interactions energy: -571.188 where: short stacking energy: -241.459 Base-Backbone interact. energy: -1.409 local terms energy: -235.813239 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -780.297434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.297434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.297434 (E_RNA) where: Base-Base interactions energy: -551.406 where: short stacking energy: -243.197 Base-Backbone interact. energy: -1.823 local terms energy: -227.068396 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -70.361 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -742.266110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.266110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.266110 (E_RNA) where: Base-Base interactions energy: -533.179 where: short stacking energy: -214.293 Base-Backbone interact. energy: 0.269 local terms energy: -209.355657 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -675.674010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.674010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.674010 (E_RNA) where: Base-Base interactions energy: -477.073 where: short stacking energy: -198.270 Base-Backbone interact. energy: 0.078 local terms energy: -198.679003 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -603.318967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318967 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -180.419 Base-Backbone interact. energy: 1.737 local terms energy: -185.654397 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -39.478 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -445.605107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.605107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.605107 (E_RNA) where: Base-Base interactions energy: -276.692 where: short stacking energy: -136.956 Base-Backbone interact. energy: -1.587 local terms energy: -167.326433 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -408.868270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.868270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.868270 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -114.554 Base-Backbone interact. energy: -0.167 local terms energy: -151.317217 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -15.224 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -871.118898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.118898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.118898 (E_RNA) where: Base-Base interactions energy: -620.790 where: short stacking energy: -260.307 Base-Backbone interact. energy: -1.467 local terms energy: -248.861789 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -69.159 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -865.660777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.660777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.660777 (E_RNA) where: Base-Base interactions energy: -631.530 where: short stacking energy: -258.770 Base-Backbone interact. energy: -0.720 local terms energy: -233.411214 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -69.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -838.710800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.710800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.710800 (E_RNA) where: Base-Base interactions energy: -612.430 where: short stacking energy: -237.136 Base-Backbone interact. energy: -2.051 local terms energy: -224.230549 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -814.900018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.900018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.900018 (E_RNA) where: Base-Base interactions energy: -588.907 where: short stacking energy: -243.746 Base-Backbone interact. energy: -0.268 local terms energy: -225.725355 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -784.720836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.720836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.720836 (E_RNA) where: Base-Base interactions energy: -539.919 where: short stacking energy: -240.472 Base-Backbone interact. energy: -0.285 local terms energy: -244.516715 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -75.418 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -749.519269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.519269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.519269 (E_RNA) where: Base-Base interactions energy: -538.963 where: short stacking energy: -240.809 Base-Backbone interact. energy: -0.332 local terms energy: -210.223981 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -648.607485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.607485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.607485 (E_RNA) where: Base-Base interactions energy: -459.928 where: short stacking energy: -204.635 Base-Backbone interact. energy: -0.754 local terms energy: -187.925010 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -555.062471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062471 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -164.336 Base-Backbone interact. energy: 1.729 local terms energy: -177.327545 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -463.068764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.068764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.068764 (E_RNA) where: Base-Base interactions energy: -298.186 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.735 local terms energy: -164.147569 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -25.569 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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -375.701744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.701744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.701744 (E_RNA) where: Base-Base interactions energy: -255.601 where: short stacking energy: -100.700 Base-Backbone interact. energy: -1.362 local terms energy: -118.738627 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -869.753207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.753207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.753207 (E_RNA) where: Base-Base interactions energy: -626.210 where: short stacking energy: -258.814 Base-Backbone interact. energy: -1.207 local terms energy: -242.335981 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -860.644206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.644206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.644206 (E_RNA) where: Base-Base interactions energy: -622.158 where: short stacking energy: -259.343 Base-Backbone interact. energy: -0.751 local terms energy: -237.735775 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -819.221446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.221446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.221446 (E_RNA) where: Base-Base interactions energy: -591.496 where: short stacking energy: -246.582 Base-Backbone interact. energy: -1.776 local terms energy: -225.948542 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -58.462 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -821.775667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.775667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.775667 (E_RNA) where: Base-Base interactions energy: -586.540 where: short stacking energy: -255.867 Base-Backbone interact. energy: 0.610 local terms energy: -235.844923 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -775.303118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.303118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.303118 (E_RNA) where: Base-Base interactions energy: -537.790 where: short stacking energy: -232.018 Base-Backbone interact. energy: -0.241 local terms energy: -237.272532 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -70.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -804.204251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.204251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.204251 (E_RNA) where: Base-Base interactions energy: -579.340 where: short stacking energy: -239.820 Base-Backbone interact. energy: -0.284 local terms energy: -224.579599 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -642.189217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.189217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.189217 (E_RNA) where: Base-Base interactions energy: -455.330 where: short stacking energy: -196.697 Base-Backbone interact. energy: -1.373 local terms energy: -185.486612 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -599.494307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.494307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.494307 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -199.533 Base-Backbone interact. energy: -0.863 local terms energy: -185.813192 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -481.960652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.960652 (E_RNA) where: Base-Base interactions energy: -299.897 where: short stacking energy: -133.864 Base-Backbone interact. energy: -1.403 local terms energy: -180.660464 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -36.905 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -428.153681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.153681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.153681 (E_RNA) where: Base-Base interactions energy: -279.662 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.723 local terms energy: -147.769327 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -891.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.874092 (E_RNA) where: Base-Base interactions energy: -646.841 where: short stacking energy: -257.669 Base-Backbone interact. energy: -1.272 local terms energy: -243.760888 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -71.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -860.387079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.387079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.387079 (E_RNA) where: Base-Base interactions energy: -620.357 where: short stacking energy: -260.867 Base-Backbone interact. energy: -0.568 local terms energy: -239.462639 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -816.211315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.211315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.211315 (E_RNA) where: Base-Base interactions energy: -581.749 where: short stacking energy: -244.990 Base-Backbone interact. energy: -0.781 local terms energy: -233.681359 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -810.422345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.422345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.422345 (E_RNA) where: Base-Base interactions energy: -577.919 where: short stacking energy: -246.721 Base-Backbone interact. energy: 0.581 local terms energy: -233.084855 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -68.413 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -797.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.137413 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -240.729 Base-Backbone interact. energy: -0.752 local terms energy: -226.221796 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -58.283 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -769.461605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.461605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.461605 (E_RNA) where: Base-Base interactions energy: -543.969 where: short stacking energy: -249.561 Base-Backbone interact. energy: -0.997 local terms energy: -224.495763 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -659.977824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.977824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.977824 (E_RNA) where: Base-Base interactions energy: -476.870 where: short stacking energy: -191.951 Base-Backbone interact. energy: -0.566 local terms energy: -182.542000 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -40.529 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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -596.519821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519821 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -191.118 Base-Backbone interact. energy: -1.513 local terms energy: -182.538044 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -475.839241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.839241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.839241 (E_RNA) where: Base-Base interactions energy: -317.346 where: short stacking energy: -139.392 Base-Backbone interact. energy: 0.745 local terms energy: -159.238109 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -433.651265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.651265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.651265 (E_RNA) where: Base-Base interactions energy: -281.130 where: short stacking energy: -113.510 Base-Backbone interact. energy: -2.676 local terms energy: -149.844525 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -18.133 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -881.339414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.339414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.339414 (E_RNA) where: Base-Base interactions energy: -635.956 where: short stacking energy: -251.125 Base-Backbone interact. energy: -1.387 local terms energy: -243.996137 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -64.776 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -849.627687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.627687 (E_RNA) where: Base-Base interactions energy: -600.851 where: short stacking energy: -260.733 Base-Backbone interact. energy: -1.645 local terms energy: -247.132483 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -70.518 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -817.391545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.391545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.391545 (E_RNA) where: Base-Base interactions energy: -572.637 where: short stacking energy: -245.371 Base-Backbone interact. energy: 2.828 local terms energy: -247.582402 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -813.570342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.570342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.570342 (E_RNA) where: Base-Base interactions energy: -579.905 where: short stacking energy: -245.013 Base-Backbone interact. energy: -3.474 local terms energy: -230.191356 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -66.702 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -778.017356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.017356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.017356 (E_RNA) where: Base-Base interactions energy: -541.231 where: short stacking energy: -244.633 Base-Backbone interact. energy: -1.484 local terms energy: -235.302463 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -755.637121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.637121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.637121 (E_RNA) where: Base-Base interactions energy: -525.874 where: short stacking energy: -239.450 Base-Backbone interact. energy: -0.092 local terms energy: -229.671375 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -674.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.881806 (E_RNA) where: Base-Base interactions energy: -483.710 where: short stacking energy: -192.166 Base-Backbone interact. energy: -0.405 local terms energy: -190.767323 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -573.336304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336304 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.641 local terms energy: -174.956793 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -45.297 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -491.529810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.529810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.529810 (E_RNA) where: Base-Base interactions energy: -305.074 where: short stacking energy: -145.632 Base-Backbone interact. energy: 0.039 local terms energy: -186.494501 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -412.785998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.785998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.785998 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.989 local terms energy: -159.450189 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -877.937351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.937351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.937351 (E_RNA) where: Base-Base interactions energy: -614.847 where: short stacking energy: -265.030 Base-Backbone interact. energy: -1.499 local terms energy: -261.591788 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -869.741511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.741511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.741511 (E_RNA) where: Base-Base interactions energy: -627.623 where: short stacking energy: -257.120 Base-Backbone interact. energy: -1.777 local terms energy: -240.341353 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -811.184609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.184609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.184609 (E_RNA) where: Base-Base interactions energy: -576.460 where: short stacking energy: -241.946 Base-Backbone interact. energy: -0.696 local terms energy: -234.028068 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -808.886510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.886510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.886510 (E_RNA) where: Base-Base interactions energy: -571.008 where: short stacking energy: -247.134 Base-Backbone interact. energy: 0.170 local terms energy: -238.048359 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -779.916949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.916949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.916949 (E_RNA) where: Base-Base interactions energy: -560.742 where: short stacking energy: -239.861 Base-Backbone interact. energy: 2.194 local terms energy: -221.368728 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -59.422 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -756.545830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.545830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.545830 (E_RNA) where: Base-Base interactions energy: -519.333 where: short stacking energy: -233.553 Base-Backbone interact. energy: -0.357 local terms energy: -236.856516 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -675.177219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.177219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.177219 (E_RNA) where: Base-Base interactions energy: -502.211 where: short stacking energy: -212.283 Base-Backbone interact. energy: -0.727 local terms energy: -172.238862 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -590.507884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507884 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -186.007 Base-Backbone interact. energy: -1.472 local terms energy: -196.573498 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -400.831714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.831714 (E_RNA) where: Base-Base interactions energy: -259.833 where: short stacking energy: -116.482 Base-Backbone interact. energy: -0.895 local terms energy: -140.103787 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -445.262417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.262417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.262417 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.481 local terms energy: -156.755462 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -13.584 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -884.561506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.561506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.561506 (E_RNA) where: Base-Base interactions energy: -626.208 where: short stacking energy: -268.413 Base-Backbone interact. energy: -2.676 local terms energy: -255.678073 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -849.752025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.752025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.752025 (E_RNA) where: Base-Base interactions energy: -618.054 where: short stacking energy: -266.873 Base-Backbone interact. energy: -1.099 local terms energy: -230.598442 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -815.774720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.774720 (E_RNA) where: Base-Base interactions energy: -583.305 where: short stacking energy: -253.291 Base-Backbone interact. energy: -2.355 local terms energy: -230.114766 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -71.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -796.661528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.661528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.661528 (E_RNA) where: Base-Base interactions energy: -570.264 where: short stacking energy: -229.284 Base-Backbone interact. energy: -0.800 local terms energy: -225.597730 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -60.711 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -765.888170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.888170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.888170 (E_RNA) where: Base-Base interactions energy: -540.332 where: short stacking energy: -242.695 Base-Backbone interact. energy: -0.978 local terms energy: -224.577601 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -736.842831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.842831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.842831 (E_RNA) where: Base-Base interactions energy: -513.469 where: short stacking energy: -234.869 Base-Backbone interact. energy: -0.369 local terms energy: -223.005162 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -667.369024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.369024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.369024 (E_RNA) where: Base-Base interactions energy: -474.412 where: short stacking energy: -193.990 Base-Backbone interact. energy: -0.544 local terms energy: -192.413107 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -600.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242109 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.468 local terms energy: -202.024318 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -412.269723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.269723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.269723 (E_RNA) where: Base-Base interactions energy: -256.099 where: short stacking energy: -121.712 Base-Backbone interact. energy: -0.855 local terms energy: -155.315622 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -424.293020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.293020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293020 (E_RNA) where: Base-Base interactions energy: -283.207 where: short stacking energy: -127.520 Base-Backbone interact. energy: 0.099 local terms energy: -141.184728 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -877.167908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.167908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.167908 (E_RNA) where: Base-Base interactions energy: -621.161 where: short stacking energy: -263.870 Base-Backbone interact. energy: -1.014 local terms energy: -254.993191 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -70.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -841.488513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.488513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.488513 (E_RNA) where: Base-Base interactions energy: -597.241 where: short stacking energy: -249.256 Base-Backbone interact. energy: -1.270 local terms energy: -242.977231 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -816.806990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.806990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.806990 (E_RNA) where: Base-Base interactions energy: -593.536 where: short stacking energy: -242.038 Base-Backbone interact. energy: -1.577 local terms energy: -221.694518 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -813.566133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.566133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.566133 (E_RNA) where: Base-Base interactions energy: -582.430 where: short stacking energy: -235.472 Base-Backbone interact. energy: -0.986 local terms energy: -230.150716 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -798.234031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.234031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.234031 (E_RNA) where: Base-Base interactions energy: -571.153 where: short stacking energy: -230.451 Base-Backbone interact. energy: -0.258 local terms energy: -226.822249 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -64.190 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -769.359628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.359628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.359628 (E_RNA) where: Base-Base interactions energy: -542.899 where: short stacking energy: -229.640 Base-Backbone interact. energy: 1.870 local terms energy: -228.330155 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -61.392 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -651.583368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.583368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.583368 (E_RNA) where: Base-Base interactions energy: -454.448 where: short stacking energy: -199.063 Base-Backbone interact. energy: 1.050 local terms energy: -198.184955 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -582.153879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153879 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.512 local terms energy: -186.573582 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -442.419220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.419220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.419220 (E_RNA) where: Base-Base interactions energy: -296.837 where: short stacking energy: -144.508 Base-Backbone interact. energy: -1.236 local terms energy: -144.346410 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -28.950 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: 154 Temperature: 1.350000 Total energy: -396.547844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.547844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.547844 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -131.192 Base-Backbone interact. energy: 1.476 local terms energy: -163.435967 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -26.758 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -886.166787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.166787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.166787 (E_RNA) where: Base-Base interactions energy: -632.672 where: short stacking energy: -262.229 Base-Backbone interact. energy: -2.043 local terms energy: -251.451543 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -67.711 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -844.902925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.902925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.902925 (E_RNA) where: Base-Base interactions energy: -597.058 where: short stacking energy: -250.726 Base-Backbone interact. energy: -0.754 local terms energy: -247.091118 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -810.893158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.893158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.893158 (E_RNA) where: Base-Base interactions energy: -579.109 where: short stacking energy: -234.962 Base-Backbone interact. energy: -0.663 local terms energy: -231.120890 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -799.793922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.793922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.793922 (E_RNA) where: Base-Base interactions energy: -574.029 where: short stacking energy: -238.729 Base-Backbone interact. energy: -0.004 local terms energy: -225.761672 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -62.984 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -773.466117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.466117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.466117 (E_RNA) where: Base-Base interactions energy: -541.614 where: short stacking energy: -234.392 Base-Backbone interact. energy: -1.189 local terms energy: -230.662751 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -779.612294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.612294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.612294 (E_RNA) where: Base-Base interactions energy: -535.684 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.881 local terms energy: -243.046921 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -652.722578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.722578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.722578 (E_RNA) where: Base-Base interactions energy: -466.180 where: short stacking energy: -198.899 Base-Backbone interact. energy: -0.295 local terms energy: -186.247920 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -596.732928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732928 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -186.247 Base-Backbone interact. energy: -0.300 local terms energy: -198.657862 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -454.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.370471 (E_RNA) where: Base-Base interactions energy: -282.863 where: short stacking energy: -141.165 Base-Backbone interact. energy: 0.270 local terms energy: -171.777227 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -396.664244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.664244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.664244 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -124.043 Base-Backbone interact. energy: 1.063 local terms energy: -144.691665 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -848.847983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.847983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.847983 (E_RNA) where: Base-Base interactions energy: -604.115 where: short stacking energy: -257.638 Base-Backbone interact. energy: -0.863 local terms energy: -243.870047 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -72.822 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -869.359922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.359922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.359922 (E_RNA) where: Base-Base interactions energy: -618.008 where: short stacking energy: -259.872 Base-Backbone interact. energy: -0.145 local terms energy: -251.206634 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -67.867 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -827.460524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.460524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.460524 (E_RNA) where: Base-Base interactions energy: -589.025 where: short stacking energy: -250.577 Base-Backbone interact. energy: -1.671 local terms energy: -236.764063 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -61.463 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -815.190325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.190325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.190325 (E_RNA) where: Base-Base interactions energy: -589.040 where: short stacking energy: -233.406 Base-Backbone interact. energy: -1.339 local terms energy: -224.811296 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -771.587091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.587091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.587091 (E_RNA) where: Base-Base interactions energy: -539.681 where: short stacking energy: -237.472 Base-Backbone interact. energy: 1.980 local terms energy: -233.886649 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -765.623954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.623954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.623954 (E_RNA) where: Base-Base interactions energy: -541.182 where: short stacking energy: -251.228 Base-Backbone interact. energy: 0.580 local terms energy: -225.022064 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -671.077755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.077755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.077755 (E_RNA) where: Base-Base interactions energy: -483.087 where: short stacking energy: -190.950 Base-Backbone interact. energy: -0.649 local terms energy: -187.341353 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -40.384 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -606.912226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.912226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.912226 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -184.621 Base-Backbone interact. energy: 2.334 local terms energy: -207.587297 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -46.900 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: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -417.629327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.629327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.629327 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -138.079 Base-Backbone interact. energy: -1.214 local terms energy: -150.729223 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -19.519 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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -467.342594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.342594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.342594 (E_RNA) where: Base-Base interactions energy: -299.333 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.576 local terms energy: -167.433906 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -853.908761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.908761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.908761 (E_RNA) where: Base-Base interactions energy: -598.204 where: short stacking energy: -246.923 Base-Backbone interact. energy: -1.662 local terms energy: -254.042979 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -852.954836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.954836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.954836 (E_RNA) where: Base-Base interactions energy: -622.717 where: short stacking energy: -266.817 Base-Backbone interact. energy: -1.967 local terms energy: -228.270566 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -69.588 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -823.503914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.503914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.503914 (E_RNA) where: Base-Base interactions energy: -581.246 where: short stacking energy: -236.211 Base-Backbone interact. energy: 4.629 local terms energy: -246.886485 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -819.624060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.624060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.624060 (E_RNA) where: Base-Base interactions energy: -596.385 where: short stacking energy: -242.269 Base-Backbone interact. energy: -1.050 local terms energy: -222.189824 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -749.181368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.181368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.181368 (E_RNA) where: Base-Base interactions energy: -526.735 where: short stacking energy: -213.748 Base-Backbone interact. energy: -0.825 local terms energy: -221.620909 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -685.675970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.675970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.675970 (E_RNA) where: Base-Base interactions energy: -477.967 where: short stacking energy: -191.190 Base-Backbone interact. energy: 2.868 local terms energy: -210.577530 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -43.384 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -757.851903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.851903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.851903 (E_RNA) where: Base-Base interactions energy: -531.634 where: short stacking energy: -230.237 Base-Backbone interact. energy: -0.705 local terms energy: -225.513470 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -70.643 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: 157 Temperature: 1.250000 Total energy: -594.772014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772014 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -187.083 Base-Backbone interact. energy: -3.074 local terms energy: -160.016370 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -429.177402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.177402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.177402 (E_RNA) where: Base-Base interactions energy: -291.681 where: short stacking energy: -134.512 Base-Backbone interact. energy: 6.338 local terms energy: -143.833892 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.411 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -536.707620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.707620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707620 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -161.017 Base-Backbone interact. energy: -1.317 local terms energy: -162.181688 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -24.899 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -863.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.397966 (E_RNA) where: Base-Base interactions energy: -619.326 where: short stacking energy: -254.226 Base-Backbone interact. energy: -0.235 local terms energy: -243.836776 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -848.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.239692 (E_RNA) where: Base-Base interactions energy: -605.039 where: short stacking energy: -246.906 Base-Backbone interact. energy: -1.889 local terms energy: -241.312235 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -826.759492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.759492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.759492 (E_RNA) where: Base-Base interactions energy: -585.665 where: short stacking energy: -249.413 Base-Backbone interact. energy: -0.456 local terms energy: -240.638455 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -833.549521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.549521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.549521 (E_RNA) where: Base-Base interactions energy: -586.236 where: short stacking energy: -236.349 Base-Backbone interact. energy: -1.806 local terms energy: -245.508030 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -718.797371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.797371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.797371 (E_RNA) where: Base-Base interactions energy: -508.102 where: short stacking energy: -213.028 Base-Backbone interact. energy: -1.408 local terms energy: -209.287691 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -742.369875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.369875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.369875 (E_RNA) where: Base-Base interactions energy: -527.336 where: short stacking energy: -239.754 Base-Backbone interact. energy: -0.101 local terms energy: -214.932753 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -698.460227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.460227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.460227 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -201.378 Base-Backbone interact. energy: -0.999 local terms energy: -214.970087 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -577.017500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017500 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.829 local terms energy: -179.333541 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -36.464 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -533.247852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.247852 (E_RNA) where: Base-Base interactions energy: -373.739 where: short stacking energy: -161.473 Base-Backbone interact. energy: -1.168 local terms energy: -158.341554 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -29.978 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -429.170637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.170637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.170637 (E_RNA) where: Base-Base interactions energy: -295.784 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.766 local terms energy: -132.621019 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -873.205893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.205893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.205893 (E_RNA) where: Base-Base interactions energy: -619.208 where: short stacking energy: -260.683 Base-Backbone interact. energy: 0.250 local terms energy: -254.248418 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -65.229 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -832.483157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.483157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.483157 (E_RNA) where: Base-Base interactions energy: -604.105 where: short stacking energy: -244.582 Base-Backbone interact. energy: -0.017 local terms energy: -228.361743 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -837.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.055859 (E_RNA) where: Base-Base interactions energy: -602.321 where: short stacking energy: -257.336 Base-Backbone interact. energy: -0.257 local terms energy: -234.478601 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -66.580 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -815.414915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.414915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.414915 (E_RNA) where: Base-Base interactions energy: -581.187 where: short stacking energy: -239.441 Base-Backbone interact. energy: -1.050 local terms energy: -233.177796 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -712.776948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.776948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.776948 (E_RNA) where: Base-Base interactions energy: -504.449 where: short stacking energy: -215.308 Base-Backbone interact. energy: -2.201 local terms energy: -206.126694 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -719.922339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.922339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.922339 (E_RNA) where: Base-Base interactions energy: -493.339 where: short stacking energy: -233.082 Base-Backbone interact. energy: 0.487 local terms energy: -227.070822 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -736.009745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.009745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.009745 (E_RNA) where: Base-Base interactions energy: -505.925 where: short stacking energy: -229.613 Base-Backbone interact. energy: -0.485 local terms energy: -229.599722 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -67.629 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -613.527548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527548 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -173.510 Base-Backbone interact. energy: 0.575 local terms energy: -214.514924 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -602.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635017 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -183.034 Base-Backbone interact. energy: -0.897 local terms energy: -162.539640 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -441.340596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.340596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.340596 (E_RNA) where: Base-Base interactions energy: -287.264 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.482 local terms energy: -153.594305 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -852.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.181151 (E_RNA) where: Base-Base interactions energy: -606.052 where: short stacking energy: -243.184 Base-Backbone interact. energy: 0.905 local terms energy: -247.033829 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -873.456970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.456970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.456970 (E_RNA) where: Base-Base interactions energy: -630.292 where: short stacking energy: -270.934 Base-Backbone interact. energy: -1.064 local terms energy: -242.101014 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -68.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -817.678171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.678171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.678171 (E_RNA) where: Base-Base interactions energy: -586.035 where: short stacking energy: -234.811 Base-Backbone interact. energy: -1.918 local terms energy: -229.725764 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -800.239093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.239093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.239093 (E_RNA) where: Base-Base interactions energy: -577.712 where: short stacking energy: -246.002 Base-Backbone interact. energy: -0.831 local terms energy: -221.695741 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -736.496254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.496254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.496254 (E_RNA) where: Base-Base interactions energy: -504.125 where: short stacking energy: -235.356 Base-Backbone interact. energy: -2.167 local terms energy: -230.204567 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -689.603852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.603852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.603852 (E_RNA) where: Base-Base interactions energy: -490.961 where: short stacking energy: -198.706 Base-Backbone interact. energy: -1.272 local terms energy: -197.371003 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -703.699028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.699028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.699028 (E_RNA) where: Base-Base interactions energy: -494.264 where: short stacking energy: -212.276 Base-Backbone interact. energy: -2.885 local terms energy: -206.549238 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -58.537 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -586.716374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.716374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716374 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.689 local terms energy: -189.513083 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -43.923 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -588.686934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.686934 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.631 local terms energy: -166.413784 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -392.873888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873888 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -128.972 Base-Backbone interact. energy: 0.923 local terms energy: -145.617482 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -833.152233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.152233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.152233 (E_RNA) where: Base-Base interactions energy: -587.660 where: short stacking energy: -239.386 Base-Backbone interact. energy: -2.016 local terms energy: -243.475949 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -61.320 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: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -828.918439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.918439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.918439 (E_RNA) where: Base-Base interactions energy: -601.322 where: short stacking energy: -239.111 Base-Backbone interact. energy: -1.035 local terms energy: -226.561763 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -857.869719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.869719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.869719 (E_RNA) where: Base-Base interactions energy: -610.906 where: short stacking energy: -261.923 Base-Backbone interact. energy: -0.341 local terms energy: -246.623292 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -69.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -805.032619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.032619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.032619 (E_RNA) where: Base-Base interactions energy: -564.152 where: short stacking energy: -246.141 Base-Backbone interact. energy: -1.708 local terms energy: -239.173317 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -744.276643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.276643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.276643 (E_RNA) where: Base-Base interactions energy: -511.106 where: short stacking energy: -238.921 Base-Backbone interact. energy: 0.116 local terms energy: -233.287034 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -729.742429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.742429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.742429 (E_RNA) where: Base-Base interactions energy: -520.091 where: short stacking energy: -211.093 Base-Backbone interact. energy: 0.803 local terms energy: -210.455110 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -675.113620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.113620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.113620 (E_RNA) where: Base-Base interactions energy: -492.199 where: short stacking energy: -202.807 Base-Backbone interact. energy: -0.648 local terms energy: -182.266746 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -631.862334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.862334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.862334 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -184.870 Base-Backbone interact. energy: -0.745 local terms energy: -186.140192 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -557.192940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192940 (E_RNA) where: Base-Base interactions energy: -376.341 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.343 local terms energy: -180.509053 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -435.457471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.457471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.457471 (E_RNA) where: Base-Base interactions energy: -288.460 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.406 local terms energy: -146.590534 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -867.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.525297 (E_RNA) where: Base-Base interactions energy: -626.995 where: short stacking energy: -256.488 Base-Backbone interact. energy: -1.208 local terms energy: -239.322507 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -842.179625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.179625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.179625 (E_RNA) where: Base-Base interactions energy: -592.736 where: short stacking energy: -250.045 Base-Backbone interact. energy: 0.016 local terms energy: -249.459306 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -68.747 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: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -859.061354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.061354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.061354 (E_RNA) where: Base-Base interactions energy: -613.767 where: short stacking energy: -261.488 Base-Backbone interact. energy: -1.660 local terms energy: -243.635017 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -789.028778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.028778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.028778 (E_RNA) where: Base-Base interactions energy: -546.965 where: short stacking energy: -226.035 Base-Backbone interact. energy: -1.017 local terms energy: -241.047299 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -58.799 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -731.990519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.990519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.990519 (E_RNA) where: Base-Base interactions energy: -519.648 where: short stacking energy: -228.041 Base-Backbone interact. energy: -0.221 local terms energy: -212.121317 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -67.407 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -704.617090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.617090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.617090 (E_RNA) where: Base-Base interactions energy: -500.536 where: short stacking energy: -209.733 Base-Backbone interact. energy: -0.596 local terms energy: -203.485356 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -739.532537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.532537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.532537 (E_RNA) where: Base-Base interactions energy: -530.237 where: short stacking energy: -239.429 Base-Backbone interact. energy: -0.688 local terms energy: -208.606900 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -577.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791393 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -168.893 Base-Backbone interact. energy: 1.836 local terms energy: -182.855113 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -584.279404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.279404 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.519 local terms energy: -183.145448 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -505.092003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092003 (E_RNA) where: Base-Base interactions energy: -330.194 where: short stacking energy: -168.462 Base-Backbone interact. energy: 0.838 local terms energy: -175.735595 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -43.882 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -862.656913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.656913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.656913 (E_RNA) where: Base-Base interactions energy: -616.195 where: short stacking energy: -256.918 Base-Backbone interact. energy: -1.248 local terms energy: -245.214515 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -865.839845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.839845 (E_RNA) where: Base-Base interactions energy: -620.234 where: short stacking energy: -266.818 Base-Backbone interact. energy: 1.634 local terms energy: -247.239113 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -820.205277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.205277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.205277 (E_RNA) where: Base-Base interactions energy: -594.220 where: short stacking energy: -240.471 Base-Backbone interact. energy: -0.827 local terms energy: -225.158150 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -786.983503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.983503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.983503 (E_RNA) where: Base-Base interactions energy: -558.084 where: short stacking energy: -234.440 Base-Backbone interact. energy: -0.704 local terms energy: -228.195965 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -53.899 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -758.899052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.899052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.899052 (E_RNA) where: Base-Base interactions energy: -527.319 where: short stacking energy: -244.768 Base-Backbone interact. energy: 0.154 local terms energy: -231.734172 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -66.392 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -756.212822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.212822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.212822 (E_RNA) where: Base-Base interactions energy: -546.191 where: short stacking energy: -234.224 Base-Backbone interact. energy: -1.598 local terms energy: -208.423496 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -59.602 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -654.571198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.571198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.571198 (E_RNA) where: Base-Base interactions energy: -453.294 where: short stacking energy: -188.309 Base-Backbone interact. energy: -0.179 local terms energy: -201.098343 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -608.266693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.266693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266693 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -196.358 Base-Backbone interact. energy: -1.712 local terms energy: -181.058207 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -582.280460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280460 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -181.954 Base-Backbone interact. energy: -1.118 local terms energy: -176.167255 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -481.594214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.594214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594214 (E_RNA) where: Base-Base interactions energy: -328.746 where: short stacking energy: -148.917 Base-Backbone interact. energy: 0.833 local terms energy: -153.681560 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -872.512471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.512471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.512471 (E_RNA) where: Base-Base interactions energy: -615.372 where: short stacking energy: -275.825 Base-Backbone interact. energy: -2.368 local terms energy: -254.772773 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -72.603 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -855.069903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.069903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.069903 (E_RNA) where: Base-Base interactions energy: -609.287 where: short stacking energy: -242.553 Base-Backbone interact. energy: -0.286 local terms energy: -245.497141 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -820.299361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.299361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.299361 (E_RNA) where: Base-Base interactions energy: -590.350 where: short stacking energy: -240.347 Base-Backbone interact. energy: -1.007 local terms energy: -228.942538 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -781.223414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.223414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.223414 (E_RNA) where: Base-Base interactions energy: -558.340 where: short stacking energy: -236.506 Base-Backbone interact. energy: 1.077 local terms energy: -223.960521 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -754.485767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.485767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.485767 (E_RNA) where: Base-Base interactions energy: -523.358 where: short stacking energy: -218.765 Base-Backbone interact. energy: -2.151 local terms energy: -228.976469 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -66.039 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -752.475432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.475432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.475432 (E_RNA) where: Base-Base interactions energy: -516.084 where: short stacking energy: -236.273 Base-Backbone interact. energy: -0.071 local terms energy: -236.321010 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -61.069 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -660.247954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.247954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.247954 (E_RNA) where: Base-Base interactions energy: -473.551 where: short stacking energy: -201.314 Base-Backbone interact. energy: -0.331 local terms energy: -186.365813 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -631.347297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.347297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.347297 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -183.239 Base-Backbone interact. energy: -2.590 local terms energy: -200.704898 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -504.130636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.130636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.130636 (E_RNA) where: Base-Base interactions energy: -332.651 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.630 local terms energy: -170.849007 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -547.417388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.417388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.417388 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.685 local terms energy: -176.364017 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -878.919007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.919007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.919007 (E_RNA) where: Base-Base interactions energy: -621.400 where: short stacking energy: -274.578 Base-Backbone interact. energy: 0.361 local terms energy: -257.879408 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -851.479201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.479201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.479201 (E_RNA) where: Base-Base interactions energy: -610.486 where: short stacking energy: -258.151 Base-Backbone interact. energy: -0.395 local terms energy: -240.598665 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -62.012 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -808.208042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.208042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.208042 (E_RNA) where: Base-Base interactions energy: -563.081 where: short stacking energy: -235.426 Base-Backbone interact. energy: -0.857 local terms energy: -244.270754 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -770.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.834885 (E_RNA) where: Base-Base interactions energy: -540.027 where: short stacking energy: -220.049 Base-Backbone interact. energy: 0.256 local terms energy: -231.063432 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -740.512582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.512582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.512582 (E_RNA) where: Base-Base interactions energy: -523.044 where: short stacking energy: -216.903 Base-Backbone interact. energy: -1.146 local terms energy: -216.321802 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -738.469769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.469769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.469769 (E_RNA) where: Base-Base interactions energy: -517.219 where: short stacking energy: -223.599 Base-Backbone interact. energy: -1.787 local terms energy: -219.464462 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -674.437809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.437809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.437809 (E_RNA) where: Base-Base interactions energy: -465.686 where: short stacking energy: -186.265 Base-Backbone interact. energy: -0.614 local terms energy: -208.138156 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -655.666546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.666546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.666546 (E_RNA) where: Base-Base interactions energy: -456.114 where: short stacking energy: -198.840 Base-Backbone interact. energy: -2.512 local terms energy: -197.040340 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -49.033 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -496.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.910153 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.686 local terms energy: -167.926713 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -584.551641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551641 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -170.752 Base-Backbone interact. energy: 0.560 local terms energy: -194.261613 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -889.764751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.764751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.764751 (E_RNA) where: Base-Base interactions energy: -638.581 where: short stacking energy: -272.697 Base-Backbone interact. energy: -1.610 local terms energy: -249.574404 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -853.031079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.031079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.031079 (E_RNA) where: Base-Base interactions energy: -614.792 where: short stacking energy: -254.939 Base-Backbone interact. energy: -1.138 local terms energy: -237.100520 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -815.283061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.283061 (E_RNA) where: Base-Base interactions energy: -585.454 where: short stacking energy: -248.042 Base-Backbone interact. energy: -2.203 local terms energy: -227.625778 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -786.820073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.820073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.820073 (E_RNA) where: Base-Base interactions energy: -555.460 where: short stacking energy: -234.932 Base-Backbone interact. energy: -0.212 local terms energy: -231.148216 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -784.103180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.103180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.103180 (E_RNA) where: Base-Base interactions energy: -549.638 where: short stacking energy: -247.959 Base-Backbone interact. energy: -0.849 local terms energy: -233.616203 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -72.398 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: 166 Temperature: 1.150000 Total energy: -751.515013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.515013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.515013 (E_RNA) where: Base-Base interactions energy: -530.652 where: short stacking energy: -222.707 Base-Backbone interact. energy: -1.529 local terms energy: -219.333965 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -691.724524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.724524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.724524 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -194.632 Base-Backbone interact. energy: -1.464 local terms energy: -208.967362 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -668.377117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.377117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.377117 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -193.765 Base-Backbone interact. energy: -1.770 local terms energy: -197.744008 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -528.383438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.383438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383438 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.284 local terms energy: -177.270388 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -458.348745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.348745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.348745 (E_RNA) where: Base-Base interactions energy: -311.701 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.982 local terms energy: -145.664978 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -23.595 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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -883.922142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.922142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.922142 (E_RNA) where: Base-Base interactions energy: -629.953 where: short stacking energy: -271.818 Base-Backbone interact. energy: -2.381 local terms energy: -251.587577 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -844.191162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.191162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.191162 (E_RNA) where: Base-Base interactions energy: -597.369 where: short stacking energy: -257.233 Base-Backbone interact. energy: -0.274 local terms energy: -246.547855 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -71.597 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -814.421263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.421263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.421263 (E_RNA) where: Base-Base interactions energy: -577.901 where: short stacking energy: -252.413 Base-Backbone interact. energy: -0.786 local terms energy: -235.734512 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -70.906 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -813.635209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.635209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.635209 (E_RNA) where: Base-Base interactions energy: -576.433 where: short stacking energy: -262.877 Base-Backbone interact. energy: -1.800 local terms energy: -235.402326 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -69.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -753.774901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.774901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.774901 (E_RNA) where: Base-Base interactions energy: -548.760 where: short stacking energy: -224.858 Base-Backbone interact. energy: -1.400 local terms energy: -203.615185 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -55.404 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -734.130993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.130993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.130993 (E_RNA) where: Base-Base interactions energy: -530.813 where: short stacking energy: -228.616 Base-Backbone interact. energy: -3.298 local terms energy: -200.020578 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -58.161 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -678.967092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.967092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.967092 (E_RNA) where: Base-Base interactions energy: -494.654 where: short stacking energy: -205.441 Base-Backbone interact. energy: 0.558 local terms energy: -184.870856 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -46.537 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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -627.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.595685 (E_RNA) where: Base-Base interactions energy: -449.507 where: short stacking energy: -187.545 Base-Backbone interact. energy: -0.894 local terms energy: -177.194399 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -546.506864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506864 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.921 local terms energy: -157.016366 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -483.098380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.098380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.098380 (E_RNA) where: Base-Base interactions energy: -339.505 where: short stacking energy: -142.957 Base-Backbone interact. energy: 1.895 local terms energy: -145.487976 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -29.161 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -874.419025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.419025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.419025 (E_RNA) where: Base-Base interactions energy: -613.100 where: short stacking energy: -262.207 Base-Backbone interact. energy: -1.222 local terms energy: -260.097084 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -865.521171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.521171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.521171 (E_RNA) where: Base-Base interactions energy: -624.715 where: short stacking energy: -266.651 Base-Backbone interact. energy: -1.662 local terms energy: -239.143600 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -829.150663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.150663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.150663 (E_RNA) where: Base-Base interactions energy: -589.951 where: short stacking energy: -251.479 Base-Backbone interact. energy: -0.849 local terms energy: -238.351162 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -791.405865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.405865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.405865 (E_RNA) where: Base-Base interactions energy: -554.966 where: short stacking energy: -253.233 Base-Backbone interact. energy: -1.244 local terms energy: -235.196456 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -71.039 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -790.445002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.445002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.445002 (E_RNA) where: Base-Base interactions energy: -555.375 where: short stacking energy: -237.743 Base-Backbone interact. energy: -1.179 local terms energy: -233.890470 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -727.377451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.377451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.377451 (E_RNA) where: Base-Base interactions energy: -510.531 where: short stacking energy: -205.969 Base-Backbone interact. energy: -1.488 local terms energy: -215.358449 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -659.767504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.767504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.767504 (E_RNA) where: Base-Base interactions energy: -466.755 where: short stacking energy: -203.174 Base-Backbone interact. energy: -2.093 local terms energy: -190.919073 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -577.805652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.805652 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -182.330 Base-Backbone interact. energy: 0.526 local terms energy: -164.916207 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -520.092822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.092822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.092822 (E_RNA) where: Base-Base interactions energy: -338.141 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.126 local terms energy: -181.825783 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -468.052882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.052882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.052882 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -137.982 Base-Backbone interact. energy: 0.696 local terms energy: -167.002097 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -21.218 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: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -881.271757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.271757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.271757 (E_RNA) where: Base-Base interactions energy: -637.117 where: short stacking energy: -277.430 Base-Backbone interact. energy: -0.986 local terms energy: -243.168825 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -863.972304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.972304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.972304 (E_RNA) where: Base-Base interactions energy: -611.039 where: short stacking energy: -259.940 Base-Backbone interact. energy: -2.168 local terms energy: -250.765290 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -814.406401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.406401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.406401 (E_RNA) where: Base-Base interactions energy: -583.349 where: short stacking energy: -239.579 Base-Backbone interact. energy: -1.726 local terms energy: -229.332007 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -805.809897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.809897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.809897 (E_RNA) where: Base-Base interactions energy: -564.183 where: short stacking energy: -255.762 Base-Backbone interact. energy: -0.985 local terms energy: -240.641806 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -75.119 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -761.521734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.521734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.521734 (E_RNA) where: Base-Base interactions energy: -541.798 where: short stacking energy: -212.749 Base-Backbone interact. energy: 0.052 local terms energy: -219.775894 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -711.272757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.272757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.272757 (E_RNA) where: Base-Base interactions energy: -495.990 where: short stacking energy: -203.414 Base-Backbone interact. energy: -0.728 local terms energy: -214.555046 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -669.123214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.123214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.123214 (E_RNA) where: Base-Base interactions energy: -488.406 where: short stacking energy: -210.521 Base-Backbone interact. energy: -0.717 local terms energy: -179.999272 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -635.655246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.655246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.655246 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -194.764 Base-Backbone interact. energy: -3.091 local terms energy: -201.531279 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -559.935751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935751 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -170.662 Base-Backbone interact. energy: 0.483 local terms energy: -168.246646 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -36.197 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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -466.902215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.902215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.902215 (E_RNA) where: Base-Base interactions energy: -311.754 where: short stacking energy: -150.535 Base-Backbone interact. energy: -1.133 local terms energy: -154.014523 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -16.930 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -878.447378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.447378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.447378 (E_RNA) where: Base-Base interactions energy: -616.773 where: short stacking energy: -259.832 Base-Backbone interact. energy: -1.975 local terms energy: -259.699318 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -70.058 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -846.671511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.671511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.671511 (E_RNA) where: Base-Base interactions energy: -610.969 where: short stacking energy: -249.128 Base-Backbone interact. energy: 0.847 local terms energy: -236.550064 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -807.484420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.484420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.484420 (E_RNA) where: Base-Base interactions energy: -564.420 where: short stacking energy: -257.911 Base-Backbone interact. energy: -1.105 local terms energy: -241.960080 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -799.056321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.056321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.056321 (E_RNA) where: Base-Base interactions energy: -567.365 where: short stacking energy: -232.554 Base-Backbone interact. energy: -0.927 local terms energy: -230.764535 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -58.322 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -752.047547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.047547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.047547 (E_RNA) where: Base-Base interactions energy: -526.724 where: short stacking energy: -227.757 Base-Backbone interact. energy: -0.788 local terms energy: -224.535470 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -60.367 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -736.663438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.663438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.663438 (E_RNA) where: Base-Base interactions energy: -526.754 where: short stacking energy: -241.267 Base-Backbone interact. energy: 0.215 local terms energy: -210.125043 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -630.538274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.538274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.538274 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -205.771 Base-Backbone interact. energy: -0.876 local terms energy: -194.386708 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -44.009 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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -641.903314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.903314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.903314 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -181.985 Base-Backbone interact. energy: -1.118 local terms energy: -192.112254 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -536.701407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.701407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701407 (E_RNA) where: Base-Base interactions energy: -349.010 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.472 local terms energy: -187.218902 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -487.232131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232131 (E_RNA) where: Base-Base interactions energy: -326.943 where: short stacking energy: -157.605 Base-Backbone interact. energy: 1.045 local terms energy: -161.334339 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -27.362 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -883.063791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.063791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.063791 (E_RNA) where: Base-Base interactions energy: -625.973 where: short stacking energy: -263.522 Base-Backbone interact. energy: -1.653 local terms energy: -255.438611 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -860.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.907137 (E_RNA) where: Base-Base interactions energy: -626.443 where: short stacking energy: -250.932 Base-Backbone interact. energy: 0.816 local terms energy: -235.280222 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -814.511141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.511141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.511141 (E_RNA) where: Base-Base interactions energy: -565.714 where: short stacking energy: -253.621 Base-Backbone interact. energy: -2.442 local terms energy: -246.355134 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -74.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -785.661332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.661332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.661332 (E_RNA) where: Base-Base interactions energy: -558.510 where: short stacking energy: -222.677 Base-Backbone interact. energy: -1.722 local terms energy: -225.428736 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -773.663140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.663140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.663140 (E_RNA) where: Base-Base interactions energy: -555.274 where: short stacking energy: -234.974 Base-Backbone interact. energy: -1.259 local terms energy: -217.129942 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -727.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.518817 (E_RNA) where: Base-Base interactions energy: -501.322 where: short stacking energy: -205.443 Base-Backbone interact. energy: -0.521 local terms energy: -225.675889 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -670.420666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.420666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.420666 (E_RNA) where: Base-Base interactions energy: -466.495 where: short stacking energy: -210.655 Base-Backbone interact. energy: -1.854 local terms energy: -202.072155 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -647.434039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.434039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.434039 (E_RNA) where: Base-Base interactions energy: -450.512 where: short stacking energy: -196.128 Base-Backbone interact. energy: 1.262 local terms energy: -198.183428 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.314 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: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -469.385335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.385335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.385335 (E_RNA) where: Base-Base interactions energy: -319.185 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.932 local terms energy: -149.268406 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -500.880980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.880980 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.678 local terms energy: -176.172216 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -882.467678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.467678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.467678 (E_RNA) where: Base-Base interactions energy: -642.844 where: short stacking energy: -262.310 Base-Backbone interact. energy: -3.278 local terms energy: -236.345960 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -63.421 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: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -874.508648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.508648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.508648 (E_RNA) where: Base-Base interactions energy: -620.727 where: short stacking energy: -263.360 Base-Backbone interact. energy: -1.545 local terms energy: -252.236387 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -71.817 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -802.738976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.738976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.738976 (E_RNA) where: Base-Base interactions energy: -551.925 where: short stacking energy: -246.618 Base-Backbone interact. energy: -0.998 local terms energy: -249.815478 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -792.084997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.084997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.084997 (E_RNA) where: Base-Base interactions energy: -570.758 where: short stacking energy: -242.858 Base-Backbone interact. energy: -1.549 local terms energy: -219.777597 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -771.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.967461 (E_RNA) where: Base-Base interactions energy: -559.253 where: short stacking energy: -248.449 Base-Backbone interact. energy: -1.554 local terms energy: -211.160948 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -711.687289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.687289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.687289 (E_RNA) where: Base-Base interactions energy: -502.758 where: short stacking energy: -229.228 Base-Backbone interact. energy: -1.061 local terms energy: -207.868208 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -681.431846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.431846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.431846 (E_RNA) where: Base-Base interactions energy: -489.798 where: short stacking energy: -228.603 Base-Backbone interact. energy: 4.215 local terms energy: -195.848637 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -650.792705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.792705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.792705 (E_RNA) where: Base-Base interactions energy: -454.047 where: short stacking energy: -215.173 Base-Backbone interact. energy: 0.889 local terms energy: -197.634867 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -535.714621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.714621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714621 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -154.842 Base-Backbone interact. energy: 1.092 local terms energy: -186.862051 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -470.433223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.433223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.433223 (E_RNA) where: Base-Base interactions energy: -313.909 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.405 local terms energy: -156.118576 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -874.982134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.982134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.982134 (E_RNA) where: Base-Base interactions energy: -624.517 where: short stacking energy: -252.788 Base-Backbone interact. energy: -0.256 local terms energy: -250.208923 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -63.269 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -829.226980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.226980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.226980 (E_RNA) where: Base-Base interactions energy: -570.983 where: short stacking energy: -268.243 Base-Backbone interact. energy: -0.454 local terms energy: -257.790045 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -849.102670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.102670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.102670 (E_RNA) where: Base-Base interactions energy: -609.288 where: short stacking energy: -253.838 Base-Backbone interact. energy: -1.236 local terms energy: -238.578016 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -68.203 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: 173 Temperature: 1.050000 Total energy: -784.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.776405 (E_RNA) where: Base-Base interactions energy: -564.836 where: short stacking energy: -222.667 Base-Backbone interact. energy: -1.911 local terms energy: -218.029619 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -751.341863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.341863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.341863 (E_RNA) where: Base-Base interactions energy: -533.484 where: short stacking energy: -228.034 Base-Backbone interact. energy: -0.211 local terms energy: -217.646523 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -55.467 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -692.143227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.143227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.143227 (E_RNA) where: Base-Base interactions energy: -486.951 where: short stacking energy: -206.974 Base-Backbone interact. energy: -2.454 local terms energy: -202.737622 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -52.186 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -622.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.829064 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -173.486 Base-Backbone interact. energy: -1.907 local terms energy: -188.182704 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -648.725365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.725365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.725365 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -199.276 Base-Backbone interact. energy: -1.359 local terms energy: -209.192895 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -49.085 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: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -518.368986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.368986 (E_RNA) where: Base-Base interactions energy: -349.976 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.469 local terms energy: -167.924270 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -516.592762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.592762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.592762 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.653 local terms energy: -173.344931 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -871.281604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.281604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.281604 (E_RNA) where: Base-Base interactions energy: -631.210 where: short stacking energy: -276.170 Base-Backbone interact. energy: -2.072 local terms energy: -237.999536 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -68.353 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -839.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.848855 (E_RNA) where: Base-Base interactions energy: -585.474 where: short stacking energy: -263.675 Base-Backbone interact. energy: -0.054 local terms energy: -254.320840 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -77.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -850.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.027527 (E_RNA) where: Base-Base interactions energy: -599.218 where: short stacking energy: -260.083 Base-Backbone interact. energy: -1.484 local terms energy: -249.325205 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -804.886898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.886898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.886898 (E_RNA) where: Base-Base interactions energy: -575.297 where: short stacking energy: -232.430 Base-Backbone interact. energy: -1.108 local terms energy: -228.481652 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -58.675 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -752.154322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.154322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.154322 (E_RNA) where: Base-Base interactions energy: -527.885 where: short stacking energy: -228.177 Base-Backbone interact. energy: -0.332 local terms energy: -223.937996 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -712.669781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.669781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.669781 (E_RNA) where: Base-Base interactions energy: -493.673 where: short stacking energy: -226.250 Base-Backbone interact. energy: -0.138 local terms energy: -218.859055 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -637.422717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.422717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.422717 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -181.018 Base-Backbone interact. energy: -0.857 local terms energy: -191.042457 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -44.385 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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -610.787358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.787358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787358 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -177.002 Base-Backbone interact. energy: -0.936 local terms energy: -188.901841 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -560.729889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729889 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -183.147 Base-Backbone interact. energy: -1.136 local terms energy: -173.238028 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -511.345880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.345880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345880 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -153.252 Base-Backbone interact. energy: 0.046 local terms energy: -153.777719 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -880.090634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.090634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.090634 (E_RNA) where: Base-Base interactions energy: -623.413 where: short stacking energy: -261.427 Base-Backbone interact. energy: -0.799 local terms energy: -255.878559 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -69.131 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -833.384477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.384477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.384477 (E_RNA) where: Base-Base interactions energy: -585.166 where: short stacking energy: -273.638 Base-Backbone interact. energy: -1.263 local terms energy: -246.955316 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -78.609 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -855.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.500379 (E_RNA) where: Base-Base interactions energy: -618.947 where: short stacking energy: -248.998 Base-Backbone interact. energy: 0.204 local terms energy: -236.758061 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -786.282228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.282228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.282228 (E_RNA) where: Base-Base interactions energy: -551.759 where: short stacking energy: -221.436 Base-Backbone interact. energy: -3.203 local terms energy: -231.320122 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -783.469743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.469743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.469743 (E_RNA) where: Base-Base interactions energy: -567.103 where: short stacking energy: -222.809 Base-Backbone interact. energy: -0.891 local terms energy: -215.475577 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -660.084247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.084247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.084247 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -193.574 Base-Backbone interact. energy: -0.862 local terms energy: -210.018647 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -665.703790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.703790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.703790 (E_RNA) where: Base-Base interactions energy: -455.179 where: short stacking energy: -206.269 Base-Backbone interact. energy: -1.293 local terms energy: -209.232315 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -601.974319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.974319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974319 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -187.326 Base-Backbone interact. energy: -0.918 local terms energy: -181.173685 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -46.260 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -559.425991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.425991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425991 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -175.760 Base-Backbone interact. energy: -1.143 local terms energy: -187.567118 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -41.733 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -509.140043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.140043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140043 (E_RNA) where: Base-Base interactions energy: -349.866 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.536 local terms energy: -158.738351 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -28.132 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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -858.855846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.855846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.855846 (E_RNA) where: Base-Base interactions energy: -617.409 where: short stacking energy: -267.422 Base-Backbone interact. energy: -0.498 local terms energy: -240.948229 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -65.621 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -840.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.446561 (E_RNA) where: Base-Base interactions energy: -582.094 where: short stacking energy: -270.842 Base-Backbone interact. energy: -0.044 local terms energy: -258.308526 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -845.602831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.602831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.602831 (E_RNA) where: Base-Base interactions energy: -603.325 where: short stacking energy: -248.624 Base-Backbone interact. energy: 0.970 local terms energy: -243.248257 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -787.839115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.839115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.839115 (E_RNA) where: Base-Base interactions energy: -572.899 where: short stacking energy: -230.985 Base-Backbone interact. energy: 1.375 local terms energy: -216.314931 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -780.292278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.292278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.292278 (E_RNA) where: Base-Base interactions energy: -563.105 where: short stacking energy: -244.787 Base-Backbone interact. energy: 0.346 local terms energy: -217.533343 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -672.161946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.161946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.161946 (E_RNA) where: Base-Base interactions energy: -469.379 where: short stacking energy: -214.794 Base-Backbone interact. energy: -2.039 local terms energy: -200.743681 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -642.122259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.122259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.122259 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -202.767 Base-Backbone interact. energy: 3.580 local terms energy: -201.985328 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -628.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.109788 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -197.960 Base-Backbone interact. energy: -0.102 local terms energy: -205.358942 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -53.092 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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -497.765188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.765188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.765188 (E_RNA) where: Base-Base interactions energy: -324.107 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.665 local terms energy: -172.993017 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -518.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.739990 (E_RNA) where: Base-Base interactions energy: -354.896 where: short stacking energy: -159.467 Base-Backbone interact. energy: 0.358 local terms energy: -164.201929 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -863.774173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.774173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.774173 (E_RNA) where: Base-Base interactions energy: -622.948 where: short stacking energy: -257.721 Base-Backbone interact. energy: -0.734 local terms energy: -240.092085 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -832.120076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.120076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.120076 (E_RNA) where: Base-Base interactions energy: -584.071 where: short stacking energy: -278.000 Base-Backbone interact. energy: -0.557 local terms energy: -247.492373 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -818.799363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.799363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.799363 (E_RNA) where: Base-Base interactions energy: -584.271 where: short stacking energy: -237.258 Base-Backbone interact. energy: -1.280 local terms energy: -233.249248 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -784.991038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.991038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.991038 (E_RNA) where: Base-Base interactions energy: -555.393 where: short stacking energy: -235.958 Base-Backbone interact. energy: -0.818 local terms energy: -228.779855 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -66.845 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -789.010912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.010912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.010912 (E_RNA) where: Base-Base interactions energy: -582.476 where: short stacking energy: -218.264 Base-Backbone interact. energy: -0.511 local terms energy: -206.023725 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -655.376618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.376618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.376618 (E_RNA) where: Base-Base interactions energy: -465.893 where: short stacking energy: -202.892 Base-Backbone interact. energy: -0.656 local terms energy: -188.827180 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -637.903106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.903106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.903106 (E_RNA) where: Base-Base interactions energy: -453.508 where: short stacking energy: -203.327 Base-Backbone interact. energy: -0.719 local terms energy: -183.676086 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -620.336974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.336974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.336974 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -196.984 Base-Backbone interact. energy: -2.194 local terms energy: -196.149204 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -541.298493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298493 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.542 local terms energy: -174.497643 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -37.816 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -501.416046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.416046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.416046 (E_RNA) where: Base-Base interactions energy: -340.808 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.849 local terms energy: -159.759754 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -864.309330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.309330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.309330 (E_RNA) where: Base-Base interactions energy: -627.814 where: short stacking energy: -270.979 Base-Backbone interact. energy: -2.339 local terms energy: -234.156508 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -843.956642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.956642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.956642 (E_RNA) where: Base-Base interactions energy: -579.585 where: short stacking energy: -266.576 Base-Backbone interact. energy: -0.060 local terms energy: -264.311908 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -81.580 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -812.331642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.331642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.331642 (E_RNA) where: Base-Base interactions energy: -570.382 where: short stacking energy: -234.229 Base-Backbone interact. energy: -0.479 local terms energy: -241.469766 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -806.775722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.775722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.775722 (E_RNA) where: Base-Base interactions energy: -568.332 where: short stacking energy: -235.187 Base-Backbone interact. energy: -1.528 local terms energy: -236.914954 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -57.861 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -808.292065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.292065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.292065 (E_RNA) where: Base-Base interactions energy: -573.708 where: short stacking energy: -220.791 Base-Backbone interact. energy: -1.544 local terms energy: -233.039233 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -655.798298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.798298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.798298 (E_RNA) where: Base-Base interactions energy: -456.510 where: short stacking energy: -193.436 Base-Backbone interact. energy: -1.034 local terms energy: -198.254494 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -42.808 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -638.898143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.898143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.898143 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -205.332 Base-Backbone interact. energy: 0.562 local terms energy: -198.539302 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -645.784377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.784377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.784377 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.579 local terms energy: -200.403979 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -46.072 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -510.616418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.616418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.616418 (E_RNA) where: Base-Base interactions energy: -326.117 where: short stacking energy: -154.984 Base-Backbone interact. energy: 0.565 local terms energy: -185.064179 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.905 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -501.749115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749115 (E_RNA) where: Base-Base interactions energy: -335.279 where: short stacking energy: -148.165 Base-Backbone interact. energy: -2.341 local terms energy: -164.129031 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -29.716 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -870.160062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.160062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.160062 (E_RNA) where: Base-Base interactions energy: -621.945 where: short stacking energy: -257.985 Base-Backbone interact. energy: 0.049 local terms energy: -248.264086 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -65.587 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -822.143500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.143500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.143500 (E_RNA) where: Base-Base interactions energy: -574.795 where: short stacking energy: -268.011 Base-Backbone interact. energy: 1.184 local terms energy: -248.532202 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -805.620923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.620923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.620923 (E_RNA) where: Base-Base interactions energy: -579.211 where: short stacking energy: -244.189 Base-Backbone interact. energy: -0.558 local terms energy: -225.852422 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -63.042 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -823.416674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.416674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.416674 (E_RNA) where: Base-Base interactions energy: -589.623 where: short stacking energy: -233.674 Base-Backbone interact. energy: -1.023 local terms energy: -232.770276 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -68.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -779.095075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.095075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.095075 (E_RNA) where: Base-Base interactions energy: -548.203 where: short stacking energy: -229.044 Base-Backbone interact. energy: 0.630 local terms energy: -231.521815 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -658.058683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.058683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.058683 (E_RNA) where: Base-Base interactions energy: -456.805 where: short stacking energy: -210.613 Base-Backbone interact. energy: -1.432 local terms energy: -199.821195 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -650.291571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.291571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.291571 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -186.329 Base-Backbone interact. energy: -1.276 local terms energy: -201.844315 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.204 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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -676.782251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.782251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.782251 (E_RNA) where: Base-Base interactions energy: -477.537 where: short stacking energy: -213.285 Base-Backbone interact. energy: -0.466 local terms energy: -198.779515 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -48.297 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -558.403863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403863 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -169.090 Base-Backbone interact. energy: 0.430 local terms energy: -192.656427 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -465.011181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.011181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.011181 (E_RNA) where: Base-Base interactions energy: -317.664 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.356 local terms energy: -146.990545 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -879.269314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.269314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.269314 (E_RNA) where: Base-Base interactions energy: -637.971 where: short stacking energy: -253.878 Base-Backbone interact. energy: -1.600 local terms energy: -239.698376 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -827.911178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.911178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.911178 (E_RNA) where: Base-Base interactions energy: -575.845 where: short stacking energy: -251.053 Base-Backbone interact. energy: 0.112 local terms energy: -252.178205 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -72.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -841.799673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.799673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.799673 (E_RNA) where: Base-Base interactions energy: -588.531 where: short stacking energy: -244.790 Base-Backbone interact. energy: 0.397 local terms energy: -253.665311 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -786.697736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.697736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.697736 (E_RNA) where: Base-Base interactions energy: -564.784 where: short stacking energy: -236.954 Base-Backbone interact. energy: 1.711 local terms energy: -223.624500 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -780.798915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.798915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.798915 (E_RNA) where: Base-Base interactions energy: -564.533 where: short stacking energy: -234.414 Base-Backbone interact. energy: -1.462 local terms energy: -214.804304 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -662.525113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.525113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.525113 (E_RNA) where: Base-Base interactions energy: -452.288 where: short stacking energy: -204.087 Base-Backbone interact. energy: -1.176 local terms energy: -209.060841 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -664.819535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.819535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.819535 (E_RNA) where: Base-Base interactions energy: -457.176 where: short stacking energy: -204.082 Base-Backbone interact. energy: -0.917 local terms energy: -206.725925 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -53.467 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -643.473186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.473186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.473186 (E_RNA) where: Base-Base interactions energy: -447.126 where: short stacking energy: -199.671 Base-Backbone interact. energy: -1.058 local terms energy: -195.289315 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -479.413347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.413347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.413347 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.241 local terms energy: -173.461188 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -27.697 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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -485.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.127578 (E_RNA) where: Base-Base interactions energy: -332.938 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.273 local terms energy: -151.915722 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -868.224912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.224912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.224912 (E_RNA) where: Base-Base interactions energy: -632.218 where: short stacking energy: -250.836 Base-Backbone interact. energy: -1.356 local terms energy: -234.650690 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -851.028073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.028073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.028073 (E_RNA) where: Base-Base interactions energy: -607.372 where: short stacking energy: -258.397 Base-Backbone interact. energy: -1.276 local terms energy: -242.380747 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -831.574883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.574883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.574883 (E_RNA) where: Base-Base interactions energy: -590.846 where: short stacking energy: -271.046 Base-Backbone interact. energy: -0.193 local terms energy: -240.536436 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -796.364749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.364749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.364749 (E_RNA) where: Base-Base interactions energy: -579.155 where: short stacking energy: -238.183 Base-Backbone interact. energy: -2.029 local terms energy: -215.180472 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -62.742 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -793.787094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.787094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.787094 (E_RNA) where: Base-Base interactions energy: -567.710 where: short stacking energy: -234.442 Base-Backbone interact. energy: -1.040 local terms energy: -225.037439 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -61.733 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -658.776153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.776153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.776153 (E_RNA) where: Base-Base interactions energy: -457.708 where: short stacking energy: -194.422 Base-Backbone interact. energy: -0.607 local terms energy: -200.461345 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -660.099335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.099335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.099335 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -202.942 Base-Backbone interact. energy: 0.149 local terms energy: -219.218775 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -609.366255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366255 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -186.600 Base-Backbone interact. energy: -0.554 local terms energy: -183.067835 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -488.527763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527763 (E_RNA) where: Base-Base interactions energy: -317.354 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.257 local terms energy: -170.916461 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -507.095961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.095961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095961 (E_RNA) where: Base-Base interactions energy: -340.659 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.477 local terms energy: -165.959809 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -32.040 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -877.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.136157 (E_RNA) where: Base-Base interactions energy: -625.828 where: short stacking energy: -256.669 Base-Backbone interact. energy: 0.026 local terms energy: -251.334211 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -853.600416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.600416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.600416 (E_RNA) where: Base-Base interactions energy: -610.498 where: short stacking energy: -252.017 Base-Backbone interact. energy: -1.410 local terms energy: -241.692071 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -813.348135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.348135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.348135 (E_RNA) where: Base-Base interactions energy: -577.936 where: short stacking energy: -250.787 Base-Backbone interact. energy: -0.022 local terms energy: -235.390648 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -805.344817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.344817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.344817 (E_RNA) where: Base-Base interactions energy: -564.057 where: short stacking energy: -250.233 Base-Backbone interact. energy: -0.755 local terms energy: -240.532578 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -73.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -795.324545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.324545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.324545 (E_RNA) where: Base-Base interactions energy: -564.037 where: short stacking energy: -239.030 Base-Backbone interact. energy: -1.052 local terms energy: -230.235529 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -666.546516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.546516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.546516 (E_RNA) where: Base-Base interactions energy: -458.688 where: short stacking energy: -209.022 Base-Backbone interact. energy: -0.972 local terms energy: -206.887289 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -665.219424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.219424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.219424 (E_RNA) where: Base-Base interactions energy: -467.610 where: short stacking energy: -208.155 Base-Backbone interact. energy: -1.239 local terms energy: -196.370215 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -646.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.888295 (E_RNA) where: Base-Base interactions energy: -452.735 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.787 local terms energy: -193.366353 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -511.470709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470709 (E_RNA) where: Base-Base interactions energy: -324.045 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.297 local terms energy: -187.128424 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -506.410710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410710 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -169.864 Base-Backbone interact. energy: -2.139 local terms energy: -167.324572 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -879.773227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.773227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.773227 (E_RNA) where: Base-Base interactions energy: -635.757 where: short stacking energy: -262.875 Base-Backbone interact. energy: -0.422 local terms energy: -243.594200 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -853.738733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.738733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.738733 (E_RNA) where: Base-Base interactions energy: -604.167 where: short stacking energy: -252.879 Base-Backbone interact. energy: -3.047 local terms energy: -246.525073 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -823.573955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.573955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.573955 (E_RNA) where: Base-Base interactions energy: -579.443 where: short stacking energy: -244.353 Base-Backbone interact. energy: -0.933 local terms energy: -243.197758 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -69.033 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -787.815626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.815626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.815626 (E_RNA) where: Base-Base interactions energy: -562.720 where: short stacking energy: -235.793 Base-Backbone interact. energy: -1.053 local terms energy: -224.042612 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -770.687850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.687850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.687850 (E_RNA) where: Base-Base interactions energy: -535.496 where: short stacking energy: -245.559 Base-Backbone interact. energy: 0.544 local terms energy: -235.736326 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -77.329 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -685.128832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.128832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.128832 (E_RNA) where: Base-Base interactions energy: -466.400 where: short stacking energy: -212.202 Base-Backbone interact. energy: -0.924 local terms energy: -217.804935 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -657.620402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.620402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.620402 (E_RNA) where: Base-Base interactions energy: -464.649 where: short stacking energy: -215.401 Base-Backbone interact. energy: -1.635 local terms energy: -191.336491 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -647.971597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.971597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.971597 (E_RNA) where: Base-Base interactions energy: -444.381 where: short stacking energy: -203.680 Base-Backbone interact. energy: -1.370 local terms energy: -202.220152 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -57.866 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -560.945263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945263 (E_RNA) where: Base-Base interactions energy: -388.386 where: short stacking energy: -177.750 Base-Backbone interact. energy: -0.991 local terms energy: -171.568528 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -475.938993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.938993 (E_RNA) where: Base-Base interactions energy: -301.633 where: short stacking energy: -136.777 Base-Backbone interact. energy: -1.448 local terms energy: -172.858464 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -877.513118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.513118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.513118 (E_RNA) where: Base-Base interactions energy: -638.456 where: short stacking energy: -265.274 Base-Backbone interact. energy: -0.506 local terms energy: -238.551687 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -840.922797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.922797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.922797 (E_RNA) where: Base-Base interactions energy: -594.756 where: short stacking energy: -249.749 Base-Backbone interact. energy: -1.726 local terms energy: -244.440435 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -72.635 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -826.750275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.750275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.750275 (E_RNA) where: Base-Base interactions energy: -586.353 where: short stacking energy: -247.024 Base-Backbone interact. energy: -2.991 local terms energy: -237.405756 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -793.384991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.384991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.384991 (E_RNA) where: Base-Base interactions energy: -554.085 where: short stacking energy: -235.078 Base-Backbone interact. energy: -0.655 local terms energy: -238.645297 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -785.064388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.064388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.064388 (E_RNA) where: Base-Base interactions energy: -554.342 where: short stacking energy: -253.158 Base-Backbone interact. energy: -0.037 local terms energy: -230.685447 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -72.490 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -692.226593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.226593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.226593 (E_RNA) where: Base-Base interactions energy: -476.921 where: short stacking energy: -214.091 Base-Backbone interact. energy: -0.587 local terms energy: -214.718760 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -660.001765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.001765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.001765 (E_RNA) where: Base-Base interactions energy: -457.991 where: short stacking energy: -204.079 Base-Backbone interact. energy: 1.274 local terms energy: -203.285071 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -48.614 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -638.478580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.478580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.478580 (E_RNA) where: Base-Base interactions energy: -453.626 where: short stacking energy: -208.069 Base-Backbone interact. energy: 0.474 local terms energy: -185.326046 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -509.519854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519854 (E_RNA) where: Base-Base interactions energy: -325.283 where: short stacking energy: -144.336 Base-Backbone interact. energy: -1.369 local terms energy: -182.867241 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -525.991054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.991054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.991054 (E_RNA) where: Base-Base interactions energy: -351.790 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.865 local terms energy: -173.335943 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -884.184110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.184110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.184110 (E_RNA) where: Base-Base interactions energy: -636.615 where: short stacking energy: -265.211 Base-Backbone interact. energy: -0.018 local terms energy: -247.551184 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -840.957638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.957638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.957638 (E_RNA) where: Base-Base interactions energy: -594.022 where: short stacking energy: -264.403 Base-Backbone interact. energy: 2.663 local terms energy: -249.598159 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -71.390 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -819.578955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.578955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.578955 (E_RNA) where: Base-Base interactions energy: -587.273 where: short stacking energy: -253.794 Base-Backbone interact. energy: -1.941 local terms energy: -230.364525 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -787.574100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.574100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.574100 (E_RNA) where: Base-Base interactions energy: -547.453 where: short stacking energy: -231.607 Base-Backbone interact. energy: -0.533 local terms energy: -239.588035 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -60.021 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -798.906393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.906393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.906393 (E_RNA) where: Base-Base interactions energy: -562.354 where: short stacking energy: -248.533 Base-Backbone interact. energy: -0.675 local terms energy: -235.876521 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -676.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.831203 (E_RNA) where: Base-Base interactions energy: -482.599 where: short stacking energy: -207.723 Base-Backbone interact. energy: -0.689 local terms energy: -193.543254 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -49.191 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -656.450935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.450935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.450935 (E_RNA) where: Base-Base interactions energy: -457.957 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.535 local terms energy: -197.958668 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -54.168 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -604.426569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426569 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -180.450 Base-Backbone interact. energy: 0.014 local terms energy: -199.658232 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -44.691 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -471.447669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.447669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.447669 (E_RNA) where: Base-Base interactions energy: -306.421 where: short stacking energy: -146.111 Base-Backbone interact. energy: 0.434 local terms energy: -165.460736 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -495.900944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.900944 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -147.476 Base-Backbone interact. energy: -1.008 local terms energy: -165.238892 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -891.363083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.363083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.363083 (E_RNA) where: Base-Base interactions energy: -647.028 where: short stacking energy: -261.685 Base-Backbone interact. energy: -0.322 local terms energy: -244.013180 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -857.356348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.356348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.356348 (E_RNA) where: Base-Base interactions energy: -612.204 where: short stacking energy: -257.058 Base-Backbone interact. energy: -1.111 local terms energy: -244.041350 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -66.413 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -810.408010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.408010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.408010 (E_RNA) where: Base-Base interactions energy: -569.689 where: short stacking energy: -230.541 Base-Backbone interact. energy: -2.034 local terms energy: -238.685160 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -777.480868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.480868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.480868 (E_RNA) where: Base-Base interactions energy: -551.825 where: short stacking energy: -236.682 Base-Backbone interact. energy: 0.042 local terms energy: -225.698312 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -58.775 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -793.410394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.410394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.410394 (E_RNA) where: Base-Base interactions energy: -562.615 where: short stacking energy: -253.964 Base-Backbone interact. energy: -0.419 local terms energy: -230.376449 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -695.109835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.109835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.109835 (E_RNA) where: Base-Base interactions energy: -493.232 where: short stacking energy: -222.418 Base-Backbone interact. energy: -2.328 local terms energy: -199.550723 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -658.795142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.795142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.795142 (E_RNA) where: Base-Base interactions energy: -461.514 where: short stacking energy: -192.562 Base-Backbone interact. energy: 1.706 local terms energy: -198.987291 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -620.023855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.023855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.023855 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -186.230 Base-Backbone interact. energy: -0.357 local terms energy: -182.952018 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -474.884691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.884691 (E_RNA) where: Base-Base interactions energy: -314.499 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.590 local terms energy: -159.795539 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -26.977 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -501.327096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327096 (E_RNA) where: Base-Base interactions energy: -328.246 where: short stacking energy: -153.865 Base-Backbone interact. energy: -1.499 local terms energy: -171.581338 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -869.708956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.708956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.708956 (E_RNA) where: Base-Base interactions energy: -634.957 where: short stacking energy: -256.282 Base-Backbone interact. energy: -0.185 local terms energy: -234.566785 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -65.356 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -860.595364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.595364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.595364 (E_RNA) where: Base-Base interactions energy: -615.925 where: short stacking energy: -254.010 Base-Backbone interact. energy: -1.052 local terms energy: -243.617882 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -818.009614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.009614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.009614 (E_RNA) where: Base-Base interactions energy: -600.805 where: short stacking energy: -246.162 Base-Backbone interact. energy: -0.446 local terms energy: -216.758095 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -818.325294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.325294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.325294 (E_RNA) where: Base-Base interactions energy: -568.883 where: short stacking energy: -252.191 Base-Backbone interact. energy: -0.094 local terms energy: -249.348780 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -77.609 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -750.221717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.221717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.221717 (E_RNA) where: Base-Base interactions energy: -527.711 where: short stacking energy: -233.911 Base-Backbone interact. energy: -1.562 local terms energy: -220.949047 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -693.383301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.383301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.383301 (E_RNA) where: Base-Base interactions energy: -479.141 where: short stacking energy: -219.932 Base-Backbone interact. energy: -1.691 local terms energy: -212.550788 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -55.170 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -683.883257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.883257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.883257 (E_RNA) where: Base-Base interactions energy: -474.536 where: short stacking energy: -195.280 Base-Backbone interact. energy: -0.033 local terms energy: -209.314520 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -52.917 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -634.214903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.214903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.214903 (E_RNA) where: Base-Base interactions energy: -450.190 where: short stacking energy: -188.891 Base-Backbone interact. energy: -0.049 local terms energy: -183.975710 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -523.962012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.962012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.962012 (E_RNA) where: Base-Base interactions energy: -338.918 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.237 local terms energy: -184.806996 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.954 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -486.952615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.952615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952615 (E_RNA) where: Base-Base interactions energy: -336.172 where: short stacking energy: -152.948 Base-Backbone interact. energy: -1.426 local terms energy: -149.354862 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -24.312 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -877.574238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.574238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.574238 (E_RNA) where: Base-Base interactions energy: -632.358 where: short stacking energy: -268.997 Base-Backbone interact. energy: -2.706 local terms energy: -242.510616 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -69.834 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -860.947710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.947710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.947710 (E_RNA) where: Base-Base interactions energy: -617.692 where: short stacking energy: -267.454 Base-Backbone interact. energy: -0.987 local terms energy: -242.269084 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -67.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -812.472934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.472934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.472934 (E_RNA) where: Base-Base interactions energy: -577.611 where: short stacking energy: -264.966 Base-Backbone interact. energy: 1.342 local terms energy: -236.203816 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -784.504851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.504851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.504851 (E_RNA) where: Base-Base interactions energy: -552.520 where: short stacking energy: -218.348 Base-Backbone interact. energy: -0.577 local terms energy: -231.408129 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -761.610986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.610986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.610986 (E_RNA) where: Base-Base interactions energy: -528.112 where: short stacking energy: -227.537 Base-Backbone interact. energy: -1.247 local terms energy: -232.251650 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -59.319 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -698.213446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.213446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.213446 (E_RNA) where: Base-Base interactions energy: -483.847 where: short stacking energy: -220.927 Base-Backbone interact. energy: -0.727 local terms energy: -213.638782 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -61.156 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -669.039578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.039578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.039578 (E_RNA) where: Base-Base interactions energy: -459.335 where: short stacking energy: -200.247 Base-Backbone interact. energy: -1.849 local terms energy: -207.855358 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -658.868669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.868669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.868669 (E_RNA) where: Base-Base interactions energy: -472.444 where: short stacking energy: -187.792 Base-Backbone interact. energy: 4.682 local terms energy: -191.107096 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -551.573068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573068 (E_RNA) where: Base-Base interactions energy: -385.111 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.544 local terms energy: -165.918191 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -467.494506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.494506 (E_RNA) where: Base-Base interactions energy: -300.107 where: short stacking energy: -130.475 Base-Backbone interact. energy: -1.561 local terms energy: -165.827286 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -23.473 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -876.075334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.075334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.075334 (E_RNA) where: Base-Base interactions energy: -626.825 where: short stacking energy: -257.456 Base-Backbone interact. energy: -1.497 local terms energy: -247.753708 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -866.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.506850 (E_RNA) where: Base-Base interactions energy: -629.670 where: short stacking energy: -253.489 Base-Backbone interact. energy: 1.507 local terms energy: -238.343915 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -65.907 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -823.170610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.170610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.170610 (E_RNA) where: Base-Base interactions energy: -567.244 where: short stacking energy: -250.506 Base-Backbone interact. energy: -0.043 local terms energy: -255.884075 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -71.421 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -802.356382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.356382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.356382 (E_RNA) where: Base-Base interactions energy: -558.419 where: short stacking energy: -233.027 Base-Backbone interact. energy: -0.747 local terms energy: -243.190509 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -65.642 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -759.515600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.515600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.515600 (E_RNA) where: Base-Base interactions energy: -542.074 where: short stacking energy: -225.406 Base-Backbone interact. energy: -0.910 local terms energy: -216.531071 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -700.045430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.045430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.045430 (E_RNA) where: Base-Base interactions energy: -488.272 where: short stacking energy: -211.280 Base-Backbone interact. energy: -0.734 local terms energy: -211.040167 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -682.742060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.742060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.742060 (E_RNA) where: Base-Base interactions energy: -471.871 where: short stacking energy: -219.606 Base-Backbone interact. energy: -1.913 local terms energy: -208.957425 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -640.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.036284 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -177.292 Base-Backbone interact. energy: 0.508 local terms energy: -194.753033 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -546.715964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.715964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.715964 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.992 local terms energy: -179.382097 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -38.498 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -466.416339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.416339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.416339 (E_RNA) where: Base-Base interactions energy: -296.587 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.900 local terms energy: -168.929844 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -877.767897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.767897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.767897 (E_RNA) where: Base-Base interactions energy: -632.357 where: short stacking energy: -267.636 Base-Backbone interact. energy: -0.879 local terms energy: -244.531458 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -69.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -858.935936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.935936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.935936 (E_RNA) where: Base-Base interactions energy: -608.709 where: short stacking energy: -246.021 Base-Backbone interact. energy: -0.964 local terms energy: -249.263295 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -67.023 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -816.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.975974 (E_RNA) where: Base-Base interactions energy: -580.437 where: short stacking energy: -243.803 Base-Backbone interact. energy: -1.559 local terms energy: -234.979421 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -803.176179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.176179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.176179 (E_RNA) where: Base-Base interactions energy: -563.593 where: short stacking energy: -249.276 Base-Backbone interact. energy: -0.417 local terms energy: -239.166754 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -69.206 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -765.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.139938 (E_RNA) where: Base-Base interactions energy: -541.083 where: short stacking energy: -216.487 Base-Backbone interact. energy: -0.560 local terms energy: -223.497280 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -693.637081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.637081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.637081 (E_RNA) where: Base-Base interactions energy: -479.710 where: short stacking energy: -218.826 Base-Backbone interact. energy: -0.778 local terms energy: -213.148747 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -691.476334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.476334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.476334 (E_RNA) where: Base-Base interactions energy: -466.062 where: short stacking energy: -212.715 Base-Backbone interact. energy: -1.928 local terms energy: -223.486191 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -61.899 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -630.149630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.149630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.149630 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -174.385 Base-Backbone interact. energy: -1.421 local terms energy: -204.588760 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -52.576 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -532.751308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.751308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751308 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.670 local terms energy: -157.944524 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -480.374851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.374851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.374851 (E_RNA) where: Base-Base interactions energy: -317.457 where: short stacking energy: -147.766 Base-Backbone interact. energy: -1.908 local terms energy: -161.009871 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -880.036202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.036202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.036202 (E_RNA) where: Base-Base interactions energy: -646.247 where: short stacking energy: -266.313 Base-Backbone interact. energy: -0.942 local terms energy: -232.846813 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -855.251394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.251394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.251394 (E_RNA) where: Base-Base interactions energy: -604.432 where: short stacking energy: -255.285 Base-Backbone interact. energy: -2.325 local terms energy: -248.494708 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -838.696867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.696867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.696867 (E_RNA) where: Base-Base interactions energy: -604.424 where: short stacking energy: -251.067 Base-Backbone interact. energy: -1.593 local terms energy: -232.679278 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -810.071459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.071459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.071459 (E_RNA) where: Base-Base interactions energy: -563.590 where: short stacking energy: -253.699 Base-Backbone interact. energy: -0.618 local terms energy: -245.863711 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -751.494085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.494085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.494085 (E_RNA) where: Base-Base interactions energy: -542.514 where: short stacking energy: -235.660 Base-Backbone interact. energy: -0.298 local terms energy: -208.681435 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -721.953536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.953536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.953536 (E_RNA) where: Base-Base interactions energy: -503.402 where: short stacking energy: -238.675 Base-Backbone interact. energy: -0.741 local terms energy: -217.810124 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -684.815145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.815145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.815145 (E_RNA) where: Base-Base interactions energy: -465.603 where: short stacking energy: -220.042 Base-Backbone interact. energy: -0.724 local terms energy: -218.487583 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -717.344317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.344317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.344317 (E_RNA) where: Base-Base interactions energy: -490.079 where: short stacking energy: -238.734 Base-Backbone interact. energy: -0.970 local terms energy: -226.295879 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -546.067370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067370 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.868 local terms energy: -176.153150 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -464.924285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.924285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.924285 (E_RNA) where: Base-Base interactions energy: -306.708 where: short stacking energy: -146.487 Base-Backbone interact. energy: 0.398 local terms energy: -158.614505 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -26.631 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -873.092579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.092579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.092579 (E_RNA) where: Base-Base interactions energy: -622.183 where: short stacking energy: -267.058 Base-Backbone interact. energy: -0.722 local terms energy: -250.188238 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -863.198888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.198888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.198888 (E_RNA) where: Base-Base interactions energy: -627.593 where: short stacking energy: -255.041 Base-Backbone interact. energy: 0.323 local terms energy: -235.928808 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -68.382 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: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -824.894172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.894172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.894172 (E_RNA) where: Base-Base interactions energy: -586.270 where: short stacking energy: -250.613 Base-Backbone interact. energy: -1.067 local terms energy: -237.557243 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -787.680309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.680309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.680309 (E_RNA) where: Base-Base interactions energy: -541.939 where: short stacking energy: -234.958 Base-Backbone interact. energy: 0.429 local terms energy: -246.170802 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -754.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.781740 (E_RNA) where: Base-Base interactions energy: -535.775 where: short stacking energy: -221.368 Base-Backbone interact. energy: -0.574 local terms energy: -218.432784 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -657.575257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.575257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.575257 (E_RNA) where: Base-Base interactions energy: -453.498 where: short stacking energy: -205.660 Base-Backbone interact. energy: -2.152 local terms energy: -201.925278 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -713.370204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.370204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.370204 (E_RNA) where: Base-Base interactions energy: -506.597 where: short stacking energy: -227.338 Base-Backbone interact. energy: -1.496 local terms energy: -205.277575 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -66.994 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -662.449734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.449734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.449734 (E_RNA) where: Base-Base interactions energy: -461.471 where: short stacking energy: -203.796 Base-Backbone interact. energy: -0.473 local terms energy: -200.505339 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -51.573 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -490.205055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205055 (E_RNA) where: Base-Base interactions energy: -316.111 where: short stacking energy: -154.725 Base-Backbone interact. energy: 1.323 local terms energy: -175.417311 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -504.487463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.487463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487463 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -140.748 Base-Backbone interact. energy: 0.255 local terms energy: -180.116460 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -863.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.540993 (E_RNA) where: Base-Base interactions energy: -617.887 where: short stacking energy: -262.319 Base-Backbone interact. energy: -0.904 local terms energy: -244.749235 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -881.890437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.890437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.890437 (E_RNA) where: Base-Base interactions energy: -642.540 where: short stacking energy: -259.859 Base-Backbone interact. energy: -0.433 local terms energy: -238.918296 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -811.545420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.545420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.545420 (E_RNA) where: Base-Base interactions energy: -581.502 where: short stacking energy: -253.667 Base-Backbone interact. energy: -0.563 local terms energy: -229.480034 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -795.374520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.374520 (E_RNA) where: Base-Base interactions energy: -567.910 where: short stacking energy: -267.242 Base-Backbone interact. energy: -0.030 local terms energy: -227.434619 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -764.204391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.204391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.204391 (E_RNA) where: Base-Base interactions energy: -539.700 where: short stacking energy: -215.716 Base-Backbone interact. energy: -0.750 local terms energy: -223.754320 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -54.637 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -716.775120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.775120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.775120 (E_RNA) where: Base-Base interactions energy: -503.293 where: short stacking energy: -224.220 Base-Backbone interact. energy: -1.295 local terms energy: -212.186924 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -667.553191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.553191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.553191 (E_RNA) where: Base-Base interactions energy: -460.599 where: short stacking energy: -204.242 Base-Backbone interact. energy: -2.122 local terms energy: -204.831342 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -657.760627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.760627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.760627 (E_RNA) where: Base-Base interactions energy: -454.647 where: short stacking energy: -194.162 Base-Backbone interact. energy: 4.075 local terms energy: -207.188451 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -529.674676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.674676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.674676 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.954 local terms energy: -181.073571 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -508.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.468948 (E_RNA) where: Base-Base interactions energy: -336.491 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.736 local terms energy: -171.241114 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -863.609872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.609872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.609872 (E_RNA) where: Base-Base interactions energy: -624.263 where: short stacking energy: -271.635 Base-Backbone interact. energy: -1.048 local terms energy: -238.298286 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -867.072849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.072849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.072849 (E_RNA) where: Base-Base interactions energy: -614.888 where: short stacking energy: -257.396 Base-Backbone interact. energy: -3.148 local terms energy: -249.036369 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -814.243328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.243328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.243328 (E_RNA) where: Base-Base interactions energy: -571.344 where: short stacking energy: -243.949 Base-Backbone interact. energy: -0.945 local terms energy: -241.954124 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -796.354637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.354637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.354637 (E_RNA) where: Base-Base interactions energy: -572.771 where: short stacking energy: -229.001 Base-Backbone interact. energy: -1.219 local terms energy: -222.364475 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -52.972 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -768.788409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.788409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.788409 (E_RNA) where: Base-Base interactions energy: -541.040 where: short stacking energy: -225.372 Base-Backbone interact. energy: -0.435 local terms energy: -227.313473 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -709.833059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.833059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.833059 (E_RNA) where: Base-Base interactions energy: -501.225 where: short stacking energy: -221.595 Base-Backbone interact. energy: -2.317 local terms energy: -206.291586 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -682.061472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.061472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.061472 (E_RNA) where: Base-Base interactions energy: -465.644 where: short stacking energy: -221.175 Base-Backbone interact. energy: -0.943 local terms energy: -215.474485 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -611.940858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.940858 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -183.356 Base-Backbone interact. energy: 0.496 local terms energy: -199.172847 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -522.854709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.854709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.854709 (E_RNA) where: Base-Base interactions energy: -344.224 where: short stacking energy: -149.137 Base-Backbone interact. energy: 0.611 local terms energy: -179.241452 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -28.130 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -472.267888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.267888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.267888 (E_RNA) where: Base-Base interactions energy: -313.086 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.235 local terms energy: -158.947255 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -870.256182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.256182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.256182 (E_RNA) where: Base-Base interactions energy: -607.837 where: short stacking energy: -255.987 Base-Backbone interact. energy: -1.255 local terms energy: -261.163996 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -69.662 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -859.166925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.166925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.166925 (E_RNA) where: Base-Base interactions energy: -620.171 where: short stacking energy: -255.263 Base-Backbone interact. energy: -1.894 local terms energy: -237.101585 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -802.459795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.459795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.459795 (E_RNA) where: Base-Base interactions energy: -552.825 where: short stacking energy: -241.115 Base-Backbone interact. energy: -0.352 local terms energy: -249.282461 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -804.101200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.101200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.101200 (E_RNA) where: Base-Base interactions energy: -575.680 where: short stacking energy: -243.733 Base-Backbone interact. energy: -2.048 local terms energy: -226.373144 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -64.268 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -763.630233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.630233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.630233 (E_RNA) where: Base-Base interactions energy: -559.543 where: short stacking energy: -231.339 Base-Backbone interact. energy: 1.714 local terms energy: -205.800970 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -55.043 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -716.891198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.891198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.891198 (E_RNA) where: Base-Base interactions energy: -492.551 where: short stacking energy: -221.677 Base-Backbone interact. energy: -0.844 local terms energy: -223.496797 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -683.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.596615 (E_RNA) where: Base-Base interactions energy: -473.092 where: short stacking energy: -229.290 Base-Backbone interact. energy: -1.030 local terms energy: -209.474190 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -604.996784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996784 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -183.965 Base-Backbone interact. energy: -0.971 local terms energy: -183.605175 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -37.888 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: 195 Temperature: 1.300000 Total energy: -485.292269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.292269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292269 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -139.227 Base-Backbone interact. energy: -2.102 local terms energy: -176.579592 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -24.217 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -511.888866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.888866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888866 (E_RNA) where: Base-Base interactions energy: -350.331 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.599 local terms energy: -160.958844 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -889.976420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.976420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.976420 (E_RNA) where: Base-Base interactions energy: -640.853 where: short stacking energy: -266.326 Base-Backbone interact. energy: -1.003 local terms energy: -248.120622 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -66.066 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: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -859.580368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.580368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.580368 (E_RNA) where: Base-Base interactions energy: -615.094 where: short stacking energy: -259.994 Base-Backbone interact. energy: -1.465 local terms energy: -243.021680 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -69.379 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -795.781398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.781398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.781398 (E_RNA) where: Base-Base interactions energy: -558.363 where: short stacking energy: -243.188 Base-Backbone interact. energy: -0.659 local terms energy: -236.759568 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -796.439865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.439865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.439865 (E_RNA) where: Base-Base interactions energy: -564.136 where: short stacking energy: -244.815 Base-Backbone interact. energy: -1.280 local terms energy: -231.024366 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -773.268962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.268962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.268962 (E_RNA) where: Base-Base interactions energy: -541.884 where: short stacking energy: -229.462 Base-Backbone interact. energy: -0.483 local terms energy: -230.902232 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -706.804993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.804993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.804993 (E_RNA) where: Base-Base interactions energy: -494.079 where: short stacking energy: -208.395 Base-Backbone interact. energy: -0.012 local terms energy: -212.713404 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -674.449325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.449325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.449325 (E_RNA) where: Base-Base interactions energy: -462.849 where: short stacking energy: -209.223 Base-Backbone interact. energy: -1.572 local terms energy: -210.027959 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -60.552 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: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -596.142492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142492 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -182.776 Base-Backbone interact. energy: -2.651 local terms energy: -183.295715 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -524.039782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.039782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.039782 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -151.855 Base-Backbone interact. energy: 0.208 local terms energy: -164.912742 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.671 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -461.431873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.431873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.431873 (E_RNA) where: Base-Base interactions energy: -317.561 where: short stacking energy: -122.630 Base-Backbone interact. energy: 0.790 local terms energy: -144.661600 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -882.508222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.508222 (E_RNA) where: Base-Base interactions energy: -630.449 where: short stacking energy: -259.756 Base-Backbone interact. energy: -1.142 local terms energy: -250.916591 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -65.933 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -836.779689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.779689 (E_RNA) where: Base-Base interactions energy: -577.897 where: short stacking energy: -268.849 Base-Backbone interact. energy: -0.003 local terms energy: -258.880065 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -841.713022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.713022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.713022 (E_RNA) where: Base-Base interactions energy: -605.069 where: short stacking energy: -244.015 Base-Backbone interact. energy: -1.482 local terms energy: -235.162049 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -803.160948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.160948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.160948 (E_RNA) where: Base-Base interactions energy: -571.303 where: short stacking energy: -231.903 Base-Backbone interact. energy: -1.502 local terms energy: -230.356007 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -62.780 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -767.540841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.540841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.540841 (E_RNA) where: Base-Base interactions energy: -543.723 where: short stacking energy: -222.585 Base-Backbone interact. energy: -0.107 local terms energy: -223.710646 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -682.495262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.495262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.495262 (E_RNA) where: Base-Base interactions energy: -485.396 where: short stacking energy: -197.758 Base-Backbone interact. energy: -1.194 local terms energy: -195.905929 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -675.987752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.987752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.987752 (E_RNA) where: Base-Base interactions energy: -466.689 where: short stacking energy: -202.796 Base-Backbone interact. energy: -1.707 local terms energy: -207.591231 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -664.213372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.213372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.213372 (E_RNA) where: Base-Base interactions energy: -460.404 where: short stacking energy: -198.996 Base-Backbone interact. energy: 2.144 local terms energy: -205.952836 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -52.511 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -511.481487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.481487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481487 (E_RNA) where: Base-Base interactions energy: -356.006 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.028 local terms energy: -155.448080 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -27.181 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -561.348688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348688 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -180.822 Base-Backbone interact. energy: -1.121 local terms energy: -174.591984 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -870.403147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.403147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.403147 (E_RNA) where: Base-Base interactions energy: -627.827 where: short stacking energy: -258.424 Base-Backbone interact. energy: 1.145 local terms energy: -243.721477 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -834.279227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.279227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.279227 (E_RNA) where: Base-Base interactions energy: -574.386 where: short stacking energy: -255.317 Base-Backbone interact. energy: -0.013 local terms energy: -259.880853 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -823.117733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.117733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.117733 (E_RNA) where: Base-Base interactions energy: -593.777 where: short stacking energy: -243.387 Base-Backbone interact. energy: -0.604 local terms energy: -228.736437 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -799.425828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.425828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.425828 (E_RNA) where: Base-Base interactions energy: -568.110 where: short stacking energy: -233.481 Base-Backbone interact. energy: -0.537 local terms energy: -230.779122 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -53.635 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -766.450991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.450991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.450991 (E_RNA) where: Base-Base interactions energy: -540.719 where: short stacking energy: -225.154 Base-Backbone interact. energy: 0.145 local terms energy: -225.876994 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -60.950 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -704.679984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.679984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.679984 (E_RNA) where: Base-Base interactions energy: -475.459 where: short stacking energy: -209.349 Base-Backbone interact. energy: -0.727 local terms energy: -228.494003 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -53.501 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -674.876182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.876182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.876182 (E_RNA) where: Base-Base interactions energy: -467.351 where: short stacking energy: -204.553 Base-Backbone interact. energy: -0.967 local terms energy: -206.558570 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -671.206457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.206457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.206457 (E_RNA) where: Base-Base interactions energy: -468.388 where: short stacking energy: -210.631 Base-Backbone interact. energy: -0.987 local terms energy: -201.831211 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -539.309928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.309928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.309928 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -152.883 Base-Backbone interact. energy: 0.095 local terms energy: -177.469979 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -29.497 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -506.361420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.361420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361420 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -153.716 Base-Backbone interact. energy: 0.334 local terms energy: -177.458532 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -861.849770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.849770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.849770 (E_RNA) where: Base-Base interactions energy: -618.516 where: short stacking energy: -252.531 Base-Backbone interact. energy: -1.941 local terms energy: -241.392601 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -822.774475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.774475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.774475 (E_RNA) where: Base-Base interactions energy: -561.007 where: short stacking energy: -260.867 Base-Backbone interact. energy: -0.588 local terms energy: -261.179481 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -76.574 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -825.806672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.806672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.806672 (E_RNA) where: Base-Base interactions energy: -603.036 where: short stacking energy: -239.731 Base-Backbone interact. energy: 1.870 local terms energy: -224.640578 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -804.920584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.920584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.920584 (E_RNA) where: Base-Base interactions energy: -574.099 where: short stacking energy: -232.333 Base-Backbone interact. energy: 0.000 local terms energy: -230.821285 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -761.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.720926 (E_RNA) where: Base-Base interactions energy: -549.421 where: short stacking energy: -232.177 Base-Backbone interact. energy: 3.888 local terms energy: -216.187598 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -700.846998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.846998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.846998 (E_RNA) where: Base-Base interactions energy: -493.448 where: short stacking energy: -211.396 Base-Backbone interact. energy: -0.329 local terms energy: -207.069777 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -671.520758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.520758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.520758 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -199.403 Base-Backbone interact. energy: -1.910 local terms energy: -223.647909 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -656.981275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.981275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.981275 (E_RNA) where: Base-Base interactions energy: -445.799 where: short stacking energy: -190.330 Base-Backbone interact. energy: -0.379 local terms energy: -210.803380 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -563.217424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.217424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217424 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.301 local terms energy: -186.796009 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -510.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.941853 (E_RNA) where: Base-Base interactions energy: -356.418 where: short stacking energy: -151.596 Base-Backbone interact. energy: -1.980 local terms energy: -152.544225 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -866.463962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.463962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.463962 (E_RNA) where: Base-Base interactions energy: -618.445 where: short stacking energy: -248.749 Base-Backbone interact. energy: -1.009 local terms energy: -247.010381 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -827.904020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.904020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.904020 (E_RNA) where: Base-Base interactions energy: -565.774 where: short stacking energy: -268.751 Base-Backbone interact. energy: -0.480 local terms energy: -261.650055 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -78.251 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -820.167555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.167555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.167555 (E_RNA) where: Base-Base interactions energy: -588.213 where: short stacking energy: -225.672 Base-Backbone interact. energy: -1.482 local terms energy: -230.472709 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -796.685146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.685146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.685146 (E_RNA) where: Base-Base interactions energy: -585.951 where: short stacking energy: -233.831 Base-Backbone interact. energy: 1.528 local terms energy: -212.261529 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -765.768594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.768594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.768594 (E_RNA) where: Base-Base interactions energy: -550.072 where: short stacking energy: -219.105 Base-Backbone interact. energy: -1.048 local terms energy: -214.647777 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -704.461375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.461375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.461375 (E_RNA) where: Base-Base interactions energy: -496.711 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.571 local terms energy: -207.178835 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -676.155208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.155208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.155208 (E_RNA) where: Base-Base interactions energy: -462.091 where: short stacking energy: -214.528 Base-Backbone interact. energy: -0.305 local terms energy: -213.759228 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -53.124 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -635.168891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.168891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.168891 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -178.610 Base-Backbone interact. energy: 0.829 local terms energy: -195.436964 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -470.321608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.321608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.321608 (E_RNA) where: Base-Base interactions energy: -310.045 where: short stacking energy: -128.444 Base-Backbone interact. energy: -1.163 local terms energy: -159.114103 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -491.549472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.549472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.549472 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.976 local terms energy: -171.698421 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -20.891 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: 201 Temperature: 0.900000 Total energy: -864.730618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.730618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.730618 (E_RNA) where: Base-Base interactions energy: -611.622 where: short stacking energy: -258.995 Base-Backbone interact. energy: -2.008 local terms energy: -251.100838 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -825.951920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.951920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.951920 (E_RNA) where: Base-Base interactions energy: -577.542 where: short stacking energy: -256.846 Base-Backbone interact. energy: -1.306 local terms energy: -247.103690 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -851.829093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.829093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.829093 (E_RNA) where: Base-Base interactions energy: -611.490 where: short stacking energy: -254.054 Base-Backbone interact. energy: -2.228 local terms energy: -238.110896 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -808.875486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.875486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.875486 (E_RNA) where: Base-Base interactions energy: -576.710 where: short stacking energy: -221.940 Base-Backbone interact. energy: -0.631 local terms energy: -231.534706 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -754.489722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.489722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.489722 (E_RNA) where: Base-Base interactions energy: -537.436 where: short stacking energy: -236.161 Base-Backbone interact. energy: 0.193 local terms energy: -217.246415 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -712.786603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.786603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.786603 (E_RNA) where: Base-Base interactions energy: -492.732 where: short stacking energy: -219.442 Base-Backbone interact. energy: 0.713 local terms energy: -220.767568 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -671.038514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.038514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.038514 (E_RNA) where: Base-Base interactions energy: -460.663 where: short stacking energy: -207.613 Base-Backbone interact. energy: 0.467 local terms energy: -210.842671 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -632.620583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.620583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.620583 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -181.546 Base-Backbone interact. energy: 1.194 local terms energy: -208.660319 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -535.670465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670465 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -162.041 Base-Backbone interact. energy: -1.173 local terms energy: -173.724709 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -524.580957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.580957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580957 (E_RNA) where: Base-Base interactions energy: -346.903 where: short stacking energy: -143.587 Base-Backbone interact. energy: 0.134 local terms energy: -177.811390 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -851.969090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.969090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.969090 (E_RNA) where: Base-Base interactions energy: -601.286 where: short stacking energy: -255.731 Base-Backbone interact. energy: -1.439 local terms energy: -249.243750 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -820.796336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.796336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.796336 (E_RNA) where: Base-Base interactions energy: -573.950 where: short stacking energy: -259.626 Base-Backbone interact. energy: -0.169 local terms energy: -246.676757 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -812.527558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.527558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.527558 (E_RNA) where: Base-Base interactions energy: -578.527 where: short stacking energy: -226.327 Base-Backbone interact. energy: -1.770 local terms energy: -232.230316 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -833.956585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.956585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.956585 (E_RNA) where: Base-Base interactions energy: -599.693 where: short stacking energy: -250.467 Base-Backbone interact. energy: -2.919 local terms energy: -231.344577 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -68.457 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: 202 Temperature: 1.100000 Total energy: -749.701647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.701647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.701647 (E_RNA) where: Base-Base interactions energy: -542.250 where: short stacking energy: -220.071 Base-Backbone interact. energy: -0.489 local terms energy: -206.962793 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -61.392 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -682.285075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.285075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.285075 (E_RNA) where: Base-Base interactions energy: -471.590 where: short stacking energy: -217.414 Base-Backbone interact. energy: -0.870 local terms energy: -209.824494 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -58.522 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -660.307880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.307880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.307880 (E_RNA) where: Base-Base interactions energy: -455.385 where: short stacking energy: -202.451 Base-Backbone interact. energy: -0.005 local terms energy: -204.918246 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -626.503625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.503625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503625 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -197.774 Base-Backbone interact. energy: -0.117 local terms energy: -183.132512 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -43.822 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -555.112791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.112791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.112791 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -169.016 Base-Backbone interact. energy: 0.354 local terms energy: -168.570891 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -487.301171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.301171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.301171 (E_RNA) where: Base-Base interactions energy: -317.736 where: short stacking energy: -134.488 Base-Backbone interact. energy: 2.038 local terms energy: -171.603080 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -865.143392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.143392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.143392 (E_RNA) where: Base-Base interactions energy: -619.627 where: short stacking energy: -244.388 Base-Backbone interact. energy: 0.371 local terms energy: -245.887385 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -74.369 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -829.802674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.802674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.802674 (E_RNA) where: Base-Base interactions energy: -596.087 where: short stacking energy: -245.665 Base-Backbone interact. energy: 3.808 local terms energy: -237.523533 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -63.460 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -798.020561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.020561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.020561 (E_RNA) where: Base-Base interactions energy: -542.406 where: short stacking energy: -252.150 Base-Backbone interact. energy: -0.111 local terms energy: -255.503021 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -74.715 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -813.744826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.744826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.744826 (E_RNA) where: Base-Base interactions energy: -579.512 where: short stacking energy: -248.065 Base-Backbone interact. energy: -2.274 local terms energy: -231.958470 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -62.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -762.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.407589 (E_RNA) where: Base-Base interactions energy: -552.550 where: short stacking energy: -219.997 Base-Backbone interact. energy: -0.200 local terms energy: -209.657451 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -657.043850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.043850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.043850 (E_RNA) where: Base-Base interactions energy: -449.877 where: short stacking energy: -194.269 Base-Backbone interact. energy: -1.446 local terms energy: -205.720511 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -43.910 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -617.385498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.385498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.385498 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -185.014 Base-Backbone interact. energy: -0.769 local terms energy: -206.527818 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -642.901100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.901100 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -187.244 Base-Backbone interact. energy: -0.350 local terms energy: -197.134302 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -557.245613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245613 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -179.100 Base-Backbone interact. energy: -2.707 local terms energy: -170.957556 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -45.115 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -502.918210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.918210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.918210 (E_RNA) where: Base-Base interactions energy: -334.567 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.296 local terms energy: -168.055065 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -849.580044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.580044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.580044 (E_RNA) where: Base-Base interactions energy: -617.872 where: short stacking energy: -252.121 Base-Backbone interact. energy: -3.789 local terms energy: -227.918334 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -850.262385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.262385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.262385 (E_RNA) where: Base-Base interactions energy: -605.602 where: short stacking energy: -262.456 Base-Backbone interact. energy: -2.777 local terms energy: -241.883495 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -822.932709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.932709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.932709 (E_RNA) where: Base-Base interactions energy: -600.473 where: short stacking energy: -254.627 Base-Backbone interact. energy: 0.934 local terms energy: -223.394421 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -797.536624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.536624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.536624 (E_RNA) where: Base-Base interactions energy: -561.757 where: short stacking energy: -263.114 Base-Backbone interact. energy: -0.982 local terms energy: -234.798105 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -753.241679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.241679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.241679 (E_RNA) where: Base-Base interactions energy: -521.692 where: short stacking energy: -228.969 Base-Backbone interact. energy: -1.196 local terms energy: -230.353720 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -680.047250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.047250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.047250 (E_RNA) where: Base-Base interactions energy: -470.853 where: short stacking energy: -216.753 Base-Backbone interact. energy: -0.208 local terms energy: -208.986306 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -657.549410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.549410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.549410 (E_RNA) where: Base-Base interactions energy: -480.217 where: short stacking energy: -181.299 Base-Backbone interact. energy: -2.764 local terms energy: -174.568788 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -594.736144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736144 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -193.734 Base-Backbone interact. energy: -0.720 local terms energy: -208.857425 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -507.586525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.586525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.586525 (E_RNA) where: Base-Base interactions energy: -327.572 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.986 local terms energy: -179.028263 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -26.049 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -542.542707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542707 (E_RNA) where: Base-Base interactions energy: -356.517 where: short stacking energy: -159.474 Base-Backbone interact. energy: -1.515 local terms energy: -184.510511 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -858.874897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.874897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.874897 (E_RNA) where: Base-Base interactions energy: -620.039 where: short stacking energy: -251.763 Base-Backbone interact. energy: -0.266 local terms energy: -238.569972 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -851.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.730367 (E_RNA) where: Base-Base interactions energy: -608.896 where: short stacking energy: -261.089 Base-Backbone interact. energy: -1.352 local terms energy: -241.482686 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -846.105862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.105862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.105862 (E_RNA) where: Base-Base interactions energy: -604.756 where: short stacking energy: -249.005 Base-Backbone interact. energy: -1.710 local terms energy: -239.639529 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -784.352440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.352440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.352440 (E_RNA) where: Base-Base interactions energy: -561.712 where: short stacking energy: -246.147 Base-Backbone interact. energy: -0.667 local terms energy: -221.972779 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -59.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -783.775227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.775227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.775227 (E_RNA) where: Base-Base interactions energy: -547.301 where: short stacking energy: -249.060 Base-Backbone interact. energy: -1.393 local terms energy: -235.080725 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -69.493 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -681.483952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.483952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.483952 (E_RNA) where: Base-Base interactions energy: -479.743 where: short stacking energy: -201.460 Base-Backbone interact. energy: -1.233 local terms energy: -200.508093 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -45.808 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -659.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.659030 (E_RNA) where: Base-Base interactions energy: -459.254 where: short stacking energy: -217.021 Base-Backbone interact. energy: 0.684 local terms energy: -201.089229 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -573.400017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400017 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.546 local terms energy: -188.082442 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -527.308213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.308213 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.954 local terms energy: -160.994219 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -34.873 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -513.821040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.821040 (E_RNA) where: Base-Base interactions energy: -335.977 where: short stacking energy: -167.764 Base-Backbone interact. energy: -1.002 local terms energy: -176.841936 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -867.522161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.522161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.522161 (E_RNA) where: Base-Base interactions energy: -615.201 where: short stacking energy: -250.065 Base-Backbone interact. energy: -0.976 local terms energy: -251.344600 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -865.113564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.113564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.113564 (E_RNA) where: Base-Base interactions energy: -615.483 where: short stacking energy: -259.847 Base-Backbone interact. energy: -0.640 local terms energy: -248.989719 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -69.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -790.609753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.609753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.609753 (E_RNA) where: Base-Base interactions energy: -557.517 where: short stacking energy: -243.959 Base-Backbone interact. energy: -0.768 local terms energy: -232.324719 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -819.956542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.956542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.956542 (E_RNA) where: Base-Base interactions energy: -582.059 where: short stacking energy: -231.216 Base-Backbone interact. energy: -2.017 local terms energy: -235.880639 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -61.383 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -791.279016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.279016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.279016 (E_RNA) where: Base-Base interactions energy: -554.131 where: short stacking energy: -256.294 Base-Backbone interact. energy: -0.383 local terms energy: -236.764752 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -69.607 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -662.466759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.466759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.466759 (E_RNA) where: Base-Base interactions energy: -461.015 where: short stacking energy: -192.718 Base-Backbone interact. energy: -2.273 local terms energy: -199.178359 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -659.391568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.391568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.391568 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -192.916 Base-Backbone interact. energy: -1.513 local terms energy: -217.154659 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -57.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -577.044665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044665 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -193.135 Base-Backbone interact. energy: -0.031 local terms energy: -190.327645 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -505.131070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.131070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.131070 (E_RNA) where: Base-Base interactions energy: -349.974 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.835 local terms energy: -154.321758 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -491.774751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.774751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774751 (E_RNA) where: Base-Base interactions energy: -329.888 where: short stacking energy: -146.927 Base-Backbone interact. energy: 0.243 local terms energy: -162.129882 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -28.751 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -862.548508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.548508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.548508 (E_RNA) where: Base-Base interactions energy: -617.549 where: short stacking energy: -253.744 Base-Backbone interact. energy: -1.652 local terms energy: -243.347423 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -871.496652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.496652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.496652 (E_RNA) where: Base-Base interactions energy: -619.940 where: short stacking energy: -264.074 Base-Backbone interact. energy: -1.931 local terms energy: -249.625703 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -68.175 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -787.021513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.021513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.021513 (E_RNA) where: Base-Base interactions energy: -559.495 where: short stacking energy: -227.033 Base-Backbone interact. energy: -0.547 local terms energy: -226.979252 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -826.189958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.189958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.189958 (E_RNA) where: Base-Base interactions energy: -596.750 where: short stacking energy: -246.291 Base-Backbone interact. energy: -0.528 local terms energy: -228.912161 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -778.443096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.443096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.443096 (E_RNA) where: Base-Base interactions energy: -537.719 where: short stacking energy: -246.797 Base-Backbone interact. energy: -0.905 local terms energy: -239.819290 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -74.510 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -670.997283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.997283 (E_RNA) where: Base-Base interactions energy: -463.276 where: short stacking energy: -215.233 Base-Backbone interact. energy: -2.077 local terms energy: -205.644617 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -667.030205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.030205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.030205 (E_RNA) where: Base-Base interactions energy: -469.271 where: short stacking energy: -207.344 Base-Backbone interact. energy: -0.965 local terms energy: -196.793626 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -58.363 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -591.244442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244442 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -192.097 Base-Backbone interact. energy: 0.542 local terms energy: -191.378545 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -518.060928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.060928 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.918 local terms energy: -179.337289 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -506.312702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.312702 (E_RNA) where: Base-Base interactions energy: -347.001 where: short stacking energy: -162.110 Base-Backbone interact. energy: 0.276 local terms energy: -159.587955 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -869.579599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.579599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.579599 (E_RNA) where: Base-Base interactions energy: -627.986 where: short stacking energy: -247.933 Base-Backbone interact. energy: -0.962 local terms energy: -240.631958 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -66.546 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -858.807474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.807474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.807474 (E_RNA) where: Base-Base interactions energy: -607.413 where: short stacking energy: -259.224 Base-Backbone interact. energy: -0.678 local terms energy: -250.715959 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -70.515 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -841.121209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.121209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.121209 (E_RNA) where: Base-Base interactions energy: -600.527 where: short stacking energy: -251.935 Base-Backbone interact. energy: 0.358 local terms energy: -240.951918 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -768.880887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.880887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.880887 (E_RNA) where: Base-Base interactions energy: -550.247 where: short stacking energy: -234.820 Base-Backbone interact. energy: -0.995 local terms energy: -217.638400 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -784.647657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.647657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.647657 (E_RNA) where: Base-Base interactions energy: -557.299 where: short stacking energy: -258.578 Base-Backbone interact. energy: -0.732 local terms energy: -226.616668 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -686.816849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.816849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.816849 (E_RNA) where: Base-Base interactions energy: -485.568 where: short stacking energy: -226.124 Base-Backbone interact. energy: -0.353 local terms energy: -200.896054 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -685.581088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.581088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.581088 (E_RNA) where: Base-Base interactions energy: -487.512 where: short stacking energy: -223.590 Base-Backbone interact. energy: -0.895 local terms energy: -197.173505 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -600.983673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.983673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983673 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -184.422 Base-Backbone interact. energy: -0.163 local terms energy: -190.906368 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -515.409128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.409128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.409128 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -146.476 Base-Backbone interact. energy: -1.162 local terms energy: -176.002674 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -490.550279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.550279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550279 (E_RNA) where: Base-Base interactions energy: -340.415 where: short stacking energy: -154.772 Base-Backbone interact. energy: 3.439 local terms energy: -153.574185 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -876.605773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.605773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.605773 (E_RNA) where: Base-Base interactions energy: -627.984 where: short stacking energy: -266.078 Base-Backbone interact. energy: -1.470 local terms energy: -247.151789 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -865.926637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.926637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.926637 (E_RNA) where: Base-Base interactions energy: -611.498 where: short stacking energy: -257.088 Base-Backbone interact. energy: -2.334 local terms energy: -252.094697 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -858.659644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.659644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.659644 (E_RNA) where: Base-Base interactions energy: -625.055 where: short stacking energy: -255.930 Base-Backbone interact. energy: -0.720 local terms energy: -232.884163 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -791.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.358885 (E_RNA) where: Base-Base interactions energy: -553.345 where: short stacking energy: -257.859 Base-Backbone interact. energy: -0.068 local terms energy: -237.945712 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -758.672912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.672912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.672912 (E_RNA) where: Base-Base interactions energy: -550.248 where: short stacking energy: -229.354 Base-Backbone interact. energy: -1.103 local terms energy: -207.321722 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -53.968 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: 209 Temperature: 1.150000 Total energy: -719.052037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.052037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.052037 (E_RNA) where: Base-Base interactions energy: -499.150 where: short stacking energy: -223.093 Base-Backbone interact. energy: -0.687 local terms energy: -219.215380 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -643.066324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.066324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.066324 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -194.311 Base-Backbone interact. energy: -3.044 local terms energy: -200.676639 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -585.729010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729010 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -181.037 Base-Backbone interact. energy: 0.973 local terms energy: -185.566584 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -539.942881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.942881 (E_RNA) where: Base-Base interactions energy: -358.246 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.661 local terms energy: -181.035543 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -39.183 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -496.861533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.861533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.861533 (E_RNA) where: Base-Base interactions energy: -332.792 where: short stacking energy: -151.786 Base-Backbone interact. energy: 0.089 local terms energy: -164.158452 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -878.451446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.451446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.451446 (E_RNA) where: Base-Base interactions energy: -622.319 where: short stacking energy: -263.808 Base-Backbone interact. energy: -1.257 local terms energy: -254.875396 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -70.311 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -857.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.451320 (E_RNA) where: Base-Base interactions energy: -612.297 where: short stacking energy: -260.264 Base-Backbone interact. energy: -1.333 local terms energy: -243.821284 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -60.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -855.011777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.011777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.011777 (E_RNA) where: Base-Base interactions energy: -611.489 where: short stacking energy: -236.732 Base-Backbone interact. energy: -0.986 local terms energy: -242.536724 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -786.344716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.344716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.344716 (E_RNA) where: Base-Base interactions energy: -564.066 where: short stacking energy: -256.999 Base-Backbone interact. energy: -1.185 local terms energy: -221.094132 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -768.853494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.853494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.853494 (E_RNA) where: Base-Base interactions energy: -549.413 where: short stacking energy: -239.617 Base-Backbone interact. energy: -1.752 local terms energy: -217.687575 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -701.886165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.886165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.886165 (E_RNA) where: Base-Base interactions energy: -481.573 where: short stacking energy: -204.858 Base-Backbone interact. energy: 2.646 local terms energy: -222.960037 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -664.739786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.739786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.739786 (E_RNA) where: Base-Base interactions energy: -462.106 where: short stacking energy: -207.550 Base-Backbone interact. energy: -1.539 local terms energy: -201.094281 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -50.304 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -609.269178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269178 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -194.873 Base-Backbone interact. energy: 2.651 local terms energy: -193.010232 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -497.200273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.200273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200273 (E_RNA) where: Base-Base interactions energy: -328.791 where: short stacking energy: -162.585 Base-Backbone interact. energy: 0.894 local terms energy: -169.303876 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -455.574910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.574910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.574910 (E_RNA) where: Base-Base interactions energy: -283.391 where: short stacking energy: -128.534 Base-Backbone interact. energy: 0.358 local terms energy: -172.541977 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -877.486403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.486403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.486403 (E_RNA) where: Base-Base interactions energy: -623.474 where: short stacking energy: -260.078 Base-Backbone interact. energy: -0.261 local terms energy: -253.751180 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -863.871787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.871787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.871787 (E_RNA) where: Base-Base interactions energy: -624.214 where: short stacking energy: -265.083 Base-Backbone interact. energy: -1.599 local terms energy: -238.059093 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -863.448667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.448667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.448667 (E_RNA) where: Base-Base interactions energy: -613.057 where: short stacking energy: -250.314 Base-Backbone interact. energy: -1.923 local terms energy: -248.468806 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -775.255739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.255739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.255739 (E_RNA) where: Base-Base interactions energy: -548.700 where: short stacking energy: -234.853 Base-Backbone interact. energy: -1.816 local terms energy: -224.739311 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -763.503848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.503848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.503848 (E_RNA) where: Base-Base interactions energy: -539.977 where: short stacking energy: -260.710 Base-Backbone interact. energy: -0.214 local terms energy: -223.313074 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -706.197587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.197587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.197587 (E_RNA) where: Base-Base interactions energy: -500.408 where: short stacking energy: -193.885 Base-Backbone interact. energy: -1.512 local terms energy: -204.277254 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -56.042 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -636.079324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.079324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.079324 (E_RNA) where: Base-Base interactions energy: -445.512 where: short stacking energy: -184.231 Base-Backbone interact. energy: 0.064 local terms energy: -190.631761 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -598.674785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.674785 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -190.037 Base-Backbone interact. energy: -0.257 local terms energy: -186.412822 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -506.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.706944 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -142.749 Base-Backbone interact. energy: -1.331 local terms energy: -165.063789 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -459.253132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.253132 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -136.239 Base-Backbone interact. energy: 0.405 local terms energy: -158.459408 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -15.755 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -886.846152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.846152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.846152 (E_RNA) where: Base-Base interactions energy: -635.995 where: short stacking energy: -253.047 Base-Backbone interact. energy: -0.849 local terms energy: -250.002186 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -64.908 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -830.639315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.639315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.639315 (E_RNA) where: Base-Base interactions energy: -573.899 where: short stacking energy: -268.645 Base-Backbone interact. energy: -1.768 local terms energy: -254.972651 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -73.905 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -859.104954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.104954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.104954 (E_RNA) where: Base-Base interactions energy: -610.971 where: short stacking energy: -252.670 Base-Backbone interact. energy: -1.605 local terms energy: -246.529481 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -760.284897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.284897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.284897 (E_RNA) where: Base-Base interactions energy: -537.563 where: short stacking energy: -235.861 Base-Backbone interact. energy: 3.180 local terms energy: -225.901641 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -723.354123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.354123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.354123 (E_RNA) where: Base-Base interactions energy: -494.672 where: short stacking energy: -217.198 Base-Backbone interact. energy: -1.863 local terms energy: -226.818165 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -740.767364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.767364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.767364 (E_RNA) where: Base-Base interactions energy: -510.321 where: short stacking energy: -232.403 Base-Backbone interact. energy: 3.342 local terms energy: -233.787879 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -628.373747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.373747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.373747 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -199.706 Base-Backbone interact. energy: -0.282 local terms energy: -210.469941 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -628.169553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.169553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.169553 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -217.237 Base-Backbone interact. energy: -0.279 local terms energy: -186.702068 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -511.095440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.095440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.095440 (E_RNA) where: Base-Base interactions energy: -337.213 where: short stacking energy: -153.698 Base-Backbone interact. energy: 0.677 local terms energy: -174.558970 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -483.507306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.507306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.507306 (E_RNA) where: Base-Base interactions energy: -310.336 where: short stacking energy: -149.560 Base-Backbone interact. energy: 0.013 local terms energy: -173.184767 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -24.932 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -876.211309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.211309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.211309 (E_RNA) where: Base-Base interactions energy: -635.764 where: short stacking energy: -264.711 Base-Backbone interact. energy: -1.396 local terms energy: -239.051274 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -872.965397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.965397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.965397 (E_RNA) where: Base-Base interactions energy: -623.828 where: short stacking energy: -252.070 Base-Backbone interact. energy: -1.367 local terms energy: -247.769903 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -816.278194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.278194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.278194 (E_RNA) where: Base-Base interactions energy: -577.242 where: short stacking energy: -246.338 Base-Backbone interact. energy: -2.218 local terms energy: -236.817983 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -768.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.068736 (E_RNA) where: Base-Base interactions energy: -556.526 where: short stacking energy: -234.111 Base-Backbone interact. energy: -1.112 local terms energy: -210.430818 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -59.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -733.446030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.446030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.446030 (E_RNA) where: Base-Base interactions energy: -519.067 where: short stacking energy: -211.567 Base-Backbone interact. energy: -1.024 local terms energy: -213.355000 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -743.940703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.940703 (E_RNA) where: Base-Base interactions energy: -531.023 where: short stacking energy: -244.758 Base-Backbone interact. energy: -0.794 local terms energy: -212.123675 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -664.441643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.441643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.441643 (E_RNA) where: Base-Base interactions energy: -455.043 where: short stacking energy: -221.686 Base-Backbone interact. energy: -0.420 local terms energy: -208.979322 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -640.814581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.814581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.814581 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -208.044 Base-Backbone interact. energy: 0.265 local terms energy: -218.023314 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -57.197 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -517.307871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.307871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.307871 (E_RNA) where: Base-Base interactions energy: -337.963 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.499 local terms energy: -178.845526 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -24.859 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: 213 Temperature: 1.350000 Total energy: -468.365650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.365650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.365650 (E_RNA) where: Base-Base interactions energy: -311.252 where: short stacking energy: -149.114 Base-Backbone interact. energy: -2.256 local terms energy: -154.857613 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -27.010 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -879.957870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.957870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.957870 (E_RNA) where: Base-Base interactions energy: -648.420 where: short stacking energy: -267.113 Base-Backbone interact. energy: -1.211 local terms energy: -230.327521 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -867.072035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.072035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.072035 (E_RNA) where: Base-Base interactions energy: -621.025 where: short stacking energy: -252.559 Base-Backbone interact. energy: 0.233 local terms energy: -246.280351 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -777.187185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.187185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.187185 (E_RNA) where: Base-Base interactions energy: -545.739 where: short stacking energy: -230.301 Base-Backbone interact. energy: 0.458 local terms energy: -231.905499 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -801.331344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.331344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.331344 (E_RNA) where: Base-Base interactions energy: -587.854 where: short stacking energy: -247.741 Base-Backbone interact. energy: -1.998 local terms energy: -211.479488 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -757.306346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.306346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.306346 (E_RNA) where: Base-Base interactions energy: -522.982 where: short stacking energy: -236.291 Base-Backbone interact. energy: -0.752 local terms energy: -233.572627 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -64.822 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -698.858823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.858823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.858823 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -209.842 Base-Backbone interact. energy: -0.415 local terms energy: -216.896662 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -631.210603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.210603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.210603 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -186.706 Base-Backbone interact. energy: -0.747 local terms energy: -209.613549 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -49.877 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: 214 Temperature: 1.250000 Total energy: -638.458175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.458175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.458175 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -185.638 Base-Backbone interact. energy: -0.555 local terms energy: -198.535255 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -49.588 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -515.537832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537832 (E_RNA) where: Base-Base interactions energy: -335.981 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.744 local terms energy: -178.812808 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -499.439154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.439154 (E_RNA) where: Base-Base interactions energy: -319.126 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.238 local terms energy: -180.075958 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -885.760424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.760424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.760424 (E_RNA) where: Base-Base interactions energy: -648.985 where: short stacking energy: -259.368 Base-Backbone interact. energy: -1.346 local terms energy: -235.429214 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -874.866043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.866043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.866043 (E_RNA) where: Base-Base interactions energy: -623.109 where: short stacking energy: -249.124 Base-Backbone interact. energy: -0.219 local terms energy: -251.537803 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -795.644140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.644140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.644140 (E_RNA) where: Base-Base interactions energy: -558.277 where: short stacking energy: -235.761 Base-Backbone interact. energy: -0.645 local terms energy: -236.722701 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -787.769166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.769166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.769166 (E_RNA) where: Base-Base interactions energy: -559.370 where: short stacking energy: -244.972 Base-Backbone interact. energy: -1.962 local terms energy: -226.437144 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -56.599 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -740.375630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.375630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.375630 (E_RNA) where: Base-Base interactions energy: -516.616 where: short stacking energy: -210.960 Base-Backbone interact. energy: 0.174 local terms energy: -223.933761 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -710.924978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.924978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.924978 (E_RNA) where: Base-Base interactions energy: -493.823 where: short stacking energy: -237.942 Base-Backbone interact. energy: -0.453 local terms energy: -216.648981 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -606.977771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.977771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977771 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -182.056 Base-Backbone interact. energy: -0.849 local terms energy: -196.184907 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -620.267290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.267290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.267290 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -200.488 Base-Backbone interact. energy: -0.765 local terms energy: -189.556803 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -519.788783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.788783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.788783 (E_RNA) where: Base-Base interactions energy: -337.615 where: short stacking energy: -154.347 Base-Backbone interact. energy: 0.129 local terms energy: -182.303480 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -478.307560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.307560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307560 (E_RNA) where: Base-Base interactions energy: -305.043 where: short stacking energy: -133.755 Base-Backbone interact. energy: -2.125 local terms energy: -171.139756 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -880.105504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.105504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.105504 (E_RNA) where: Base-Base interactions energy: -640.007 where: short stacking energy: -265.117 Base-Backbone interact. energy: -0.918 local terms energy: -239.180587 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -878.130469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.130469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.130469 (E_RNA) where: Base-Base interactions energy: -623.208 where: short stacking energy: -257.659 Base-Backbone interact. energy: -1.107 local terms energy: -253.815927 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -804.597086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.597086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.597086 (E_RNA) where: Base-Base interactions energy: -574.543 where: short stacking energy: -241.073 Base-Backbone interact. energy: -1.346 local terms energy: -228.708084 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -801.707269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.707269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.707269 (E_RNA) where: Base-Base interactions energy: -579.516 where: short stacking energy: -246.020 Base-Backbone interact. energy: -1.081 local terms energy: -221.109758 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -708.695330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.695330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.695330 (E_RNA) where: Base-Base interactions energy: -495.389 where: short stacking energy: -222.076 Base-Backbone interact. energy: -1.948 local terms energy: -211.357826 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -57.038 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -713.682189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.682189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.682189 (E_RNA) where: Base-Base interactions energy: -489.127 where: short stacking energy: -216.508 Base-Backbone interact. energy: -0.459 local terms energy: -224.096048 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -608.623519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623519 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -187.710 Base-Backbone interact. energy: -0.520 local terms energy: -187.203691 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -577.038575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.038575 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -191.872 Base-Backbone interact. energy: 1.561 local terms energy: -191.199555 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -510.312958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.312958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.312958 (E_RNA) where: Base-Base interactions energy: -328.755 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.616 local terms energy: -180.941552 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -460.611286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.611286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.611286 (E_RNA) where: Base-Base interactions energy: -302.688 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.798 local terms energy: -157.125570 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -27.713 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -897.433750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.433750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.433750 (E_RNA) where: Base-Base interactions energy: -644.902 where: short stacking energy: -269.400 Base-Backbone interact. energy: 0.718 local terms energy: -253.250021 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -67.769 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -872.406239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.406239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.406239 (E_RNA) where: Base-Base interactions energy: -629.218 where: short stacking energy: -261.728 Base-Backbone interact. energy: -1.859 local terms energy: -241.329325 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -784.455937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.455937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.455937 (E_RNA) where: Base-Base interactions energy: -560.538 where: short stacking energy: -234.635 Base-Backbone interact. energy: -0.351 local terms energy: -223.567099 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -806.987500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.987500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.987500 (E_RNA) where: Base-Base interactions energy: -575.437 where: short stacking energy: -236.756 Base-Backbone interact. energy: 1.446 local terms energy: -232.997232 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -60.947 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -715.587723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.587723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.587723 (E_RNA) where: Base-Base interactions energy: -506.638 where: short stacking energy: -221.650 Base-Backbone interact. energy: -1.243 local terms energy: -207.707499 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -732.671868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.671868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.671868 (E_RNA) where: Base-Base interactions energy: -508.269 where: short stacking energy: -236.008 Base-Backbone interact. energy: -0.131 local terms energy: -224.271750 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -614.421970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.421970 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -209.788 Base-Backbone interact. energy: 0.136 local terms energy: -204.008031 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -583.883199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883199 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -169.044 Base-Backbone interact. energy: -1.874 local terms energy: -194.129118 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -480.564118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.564118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.564118 (E_RNA) where: Base-Base interactions energy: -317.341 where: short stacking energy: -147.172 Base-Backbone interact. energy: 1.549 local terms energy: -164.771660 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -28.116 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -506.130375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.130375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.130375 (E_RNA) where: Base-Base interactions energy: -334.034 where: short stacking energy: -151.493 Base-Backbone interact. energy: -3.427 local terms energy: -168.669298 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -875.575858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.575858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.575858 (E_RNA) where: Base-Base interactions energy: -635.896 where: short stacking energy: -251.179 Base-Backbone interact. energy: 1.058 local terms energy: -240.738545 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -875.075552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.075552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.075552 (E_RNA) where: Base-Base interactions energy: -623.450 where: short stacking energy: -257.634 Base-Backbone interact. energy: -2.010 local terms energy: -249.615236 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -820.181197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.181197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.181197 (E_RNA) where: Base-Base interactions energy: -576.728 where: short stacking energy: -243.077 Base-Backbone interact. energy: -0.669 local terms energy: -242.783803 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -763.755489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.755489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.755489 (E_RNA) where: Base-Base interactions energy: -539.863 where: short stacking energy: -229.907 Base-Backbone interact. energy: 0.460 local terms energy: -224.353002 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -772.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.713761 (E_RNA) where: Base-Base interactions energy: -542.857 where: short stacking energy: -250.622 Base-Backbone interact. energy: -0.115 local terms energy: -229.741346 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -68.797 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -678.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.113031 (E_RNA) where: Base-Base interactions energy: -478.042 where: short stacking energy: -203.682 Base-Backbone interact. energy: -1.868 local terms energy: -198.203047 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -49.348 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -622.875461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.875461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.875461 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -202.215 Base-Backbone interact. energy: 1.379 local terms energy: -192.774938 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -606.263326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263326 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -187.933 Base-Backbone interact. energy: -0.922 local terms energy: -192.108683 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -42.171 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -495.333080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.333080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.333080 (E_RNA) where: Base-Base interactions energy: -328.472 where: short stacking energy: -148.357 Base-Backbone interact. energy: 3.738 local terms energy: -170.598489 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -451.961493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.961493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.961493 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -138.371 Base-Backbone interact. energy: -1.582 local terms energy: -159.920204 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -871.285821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.285821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.285821 (E_RNA) where: Base-Base interactions energy: -639.649 where: short stacking energy: -251.639 Base-Backbone interact. energy: -0.238 local terms energy: -231.398817 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -56.993 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -860.762954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.762954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.762954 (E_RNA) where: Base-Base interactions energy: -622.086 where: short stacking energy: -260.589 Base-Backbone interact. energy: -1.375 local terms energy: -237.302078 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -802.300951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.300951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.300951 (E_RNA) where: Base-Base interactions energy: -570.436 where: short stacking energy: -228.059 Base-Backbone interact. energy: 0.322 local terms energy: -232.186797 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -788.243814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.243814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.243814 (E_RNA) where: Base-Base interactions energy: -551.511 where: short stacking energy: -254.430 Base-Backbone interact. energy: -0.128 local terms energy: -236.605333 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -755.372092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.372092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.372092 (E_RNA) where: Base-Base interactions energy: -534.137 where: short stacking energy: -227.197 Base-Backbone interact. energy: -0.038 local terms energy: -221.197830 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -61.159 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: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -692.501444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.501444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.501444 (E_RNA) where: Base-Base interactions energy: -482.982 where: short stacking energy: -211.637 Base-Backbone interact. energy: -1.501 local terms energy: -208.018635 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -677.062524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.062524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.062524 (E_RNA) where: Base-Base interactions energy: -469.261 where: short stacking energy: -211.065 Base-Backbone interact. energy: 1.486 local terms energy: -209.287714 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -52.949 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -552.372713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372713 (E_RNA) where: Base-Base interactions energy: -370.327 where: short stacking energy: -175.119 Base-Backbone interact. energy: -1.514 local terms energy: -180.531428 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -626.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.196075 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -197.869 Base-Backbone interact. energy: -0.561 local terms energy: -184.671576 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -464.105084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.105084 (E_RNA) where: Base-Base interactions energy: -302.467 where: short stacking energy: -137.165 Base-Backbone interact. energy: -1.271 local terms energy: -160.367143 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -893.707045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.707045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.707045 (E_RNA) where: Base-Base interactions energy: -656.761 where: short stacking energy: -265.863 Base-Backbone interact. energy: -0.530 local terms energy: -236.415469 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -859.272227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.272227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.272227 (E_RNA) where: Base-Base interactions energy: -626.485 where: short stacking energy: -260.608 Base-Backbone interact. energy: -0.813 local terms energy: -231.973339 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -65.656 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -805.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.727389 (E_RNA) where: Base-Base interactions energy: -570.787 where: short stacking energy: -238.182 Base-Backbone interact. energy: -0.449 local terms energy: -234.490968 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -71.743 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -811.703078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.703078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.703078 (E_RNA) where: Base-Base interactions energy: -569.274 where: short stacking energy: -236.501 Base-Backbone interact. energy: -0.693 local terms energy: -241.736625 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -746.854313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.854313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.854313 (E_RNA) where: Base-Base interactions energy: -522.021 where: short stacking energy: -222.183 Base-Backbone interact. energy: -1.798 local terms energy: -223.035056 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -710.433361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.433361 (E_RNA) where: Base-Base interactions energy: -491.236 where: short stacking energy: -218.913 Base-Backbone interact. energy: -0.285 local terms energy: -218.913251 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -659.669654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.669654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.669654 (E_RNA) where: Base-Base interactions energy: -454.260 where: short stacking energy: -183.381 Base-Backbone interact. energy: 1.168 local terms energy: -206.576810 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -39.071 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -572.042174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042174 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -179.240 Base-Backbone interact. energy: -1.096 local terms energy: -195.054685 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -42.189 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -634.507181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.507181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.507181 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -195.138 Base-Backbone interact. energy: -0.394 local terms energy: -197.480654 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -498.284343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.284343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284343 (E_RNA) where: Base-Base interactions energy: -339.283 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.852 local terms energy: -158.149612 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -29.614 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -879.674405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.674405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.674405 (E_RNA) where: Base-Base interactions energy: -635.765 where: short stacking energy: -254.128 Base-Backbone interact. energy: 2.635 local terms energy: -246.543778 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -832.129531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.129531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.129531 (E_RNA) where: Base-Base interactions energy: -576.467 where: short stacking energy: -265.788 Base-Backbone interact. energy: -0.376 local terms energy: -255.285783 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -79.531 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -840.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.478365 (E_RNA) where: Base-Base interactions energy: -596.732 where: short stacking energy: -238.470 Base-Backbone interact. energy: -0.255 local terms energy: -243.491634 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -805.325358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.325358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.325358 (E_RNA) where: Base-Base interactions energy: -581.532 where: short stacking energy: -241.756 Base-Backbone interact. energy: -1.163 local terms energy: -222.630607 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -58.717 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -752.404156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.404156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.404156 (E_RNA) where: Base-Base interactions energy: -534.837 where: short stacking energy: -226.048 Base-Backbone interact. energy: -2.925 local terms energy: -214.641625 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -701.945492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.945492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.945492 (E_RNA) where: Base-Base interactions energy: -485.774 where: short stacking energy: -210.684 Base-Backbone interact. energy: -1.864 local terms energy: -214.308321 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -56.572 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: 221 Temperature: 1.200000 Total energy: -686.533863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.533863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.533863 (E_RNA) where: Base-Base interactions energy: -480.209 where: short stacking energy: -211.483 Base-Backbone interact. energy: -0.190 local terms energy: -206.134584 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -58.037 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -656.073854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.073854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.073854 (E_RNA) where: Base-Base interactions energy: -464.150 where: short stacking energy: -208.422 Base-Backbone interact. energy: -0.203 local terms energy: -191.720660 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -55.187 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -504.568107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.568107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.568107 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -158.258 Base-Backbone interact. energy: 1.916 local terms energy: -174.309754 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -531.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539256 (E_RNA) where: Base-Base interactions energy: -353.191 where: short stacking energy: -162.581 Base-Backbone interact. energy: 0.038 local terms energy: -178.386816 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -894.150945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.150945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.150945 (E_RNA) where: Base-Base interactions energy: -643.637 where: short stacking energy: -259.231 Base-Backbone interact. energy: -0.216 local terms energy: -250.297301 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -64.172 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -835.414417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.414417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.414417 (E_RNA) where: Base-Base interactions energy: -593.144 where: short stacking energy: -256.036 Base-Backbone interact. energy: -1.132 local terms energy: -241.138640 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -73.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -849.113470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.113470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.113470 (E_RNA) where: Base-Base interactions energy: -606.664 where: short stacking energy: -250.798 Base-Backbone interact. energy: -3.107 local terms energy: -239.342120 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -790.691705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.691705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.691705 (E_RNA) where: Base-Base interactions energy: -559.383 where: short stacking energy: -247.367 Base-Backbone interact. energy: -1.487 local terms energy: -229.822034 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -740.730802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.730802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.730802 (E_RNA) where: Base-Base interactions energy: -528.382 where: short stacking energy: -219.053 Base-Backbone interact. energy: -1.080 local terms energy: -211.268277 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -684.801094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.801094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.801094 (E_RNA) where: Base-Base interactions energy: -474.330 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.411 local terms energy: -210.060709 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -736.325586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.325586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.325586 (E_RNA) where: Base-Base interactions energy: -518.102 where: short stacking energy: -218.193 Base-Backbone interact. energy: -0.659 local terms energy: -217.563884 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -622.152510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.152510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.152510 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -179.638 Base-Backbone interact. energy: -0.769 local terms energy: -186.210785 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -42.467 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -518.060764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.060764 (E_RNA) where: Base-Base interactions energy: -356.783 where: short stacking energy: -164.818 Base-Backbone interact. energy: 0.834 local terms energy: -162.111764 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -475.154563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154563 (E_RNA) where: Base-Base interactions energy: -316.032 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.562 local terms energy: -158.559702 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -884.485968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.485968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.485968 (E_RNA) where: Base-Base interactions energy: -633.377 where: short stacking energy: -253.869 Base-Backbone interact. energy: -0.282 local terms energy: -250.826339 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -833.067218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.067218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.067218 (E_RNA) where: Base-Base interactions energy: -593.516 where: short stacking energy: -255.163 Base-Backbone interact. energy: -1.229 local terms energy: -238.321973 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -814.724144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.724144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.724144 (E_RNA) where: Base-Base interactions energy: -571.728 where: short stacking energy: -249.983 Base-Backbone interact. energy: -0.265 local terms energy: -242.730665 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -76.992 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -763.919004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.919004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.919004 (E_RNA) where: Base-Base interactions energy: -538.607 where: short stacking energy: -224.977 Base-Backbone interact. energy: 0.105 local terms energy: -225.416609 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -783.520976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.520976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.520976 (E_RNA) where: Base-Base interactions energy: -550.778 where: short stacking energy: -241.638 Base-Backbone interact. energy: -1.835 local terms energy: -230.907596 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -60.783 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -763.836974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.836974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.836974 (E_RNA) where: Base-Base interactions energy: -543.316 where: short stacking energy: -229.706 Base-Backbone interact. energy: -1.227 local terms energy: -219.293345 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -61.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -666.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.733115 (E_RNA) where: Base-Base interactions energy: -471.324 where: short stacking energy: -205.931 Base-Backbone interact. energy: -0.857 local terms energy: -194.552016 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -649.123569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.123569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.123569 (E_RNA) where: Base-Base interactions energy: -454.407 where: short stacking energy: -195.957 Base-Backbone interact. energy: -1.521 local terms energy: -193.196156 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -526.210528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.210528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210528 (E_RNA) where: Base-Base interactions energy: -366.428 where: short stacking energy: -157.212 Base-Backbone interact. energy: 0.359 local terms energy: -160.141325 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -34.654 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -464.959286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959286 (E_RNA) where: Base-Base interactions energy: -317.645 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.588 local terms energy: -146.726735 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -876.847666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.847666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.847666 (E_RNA) where: Base-Base interactions energy: -629.338 where: short stacking energy: -258.860 Base-Backbone interact. energy: 3.049 local terms energy: -250.559107 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -880.601143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.601143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.601143 (E_RNA) where: Base-Base interactions energy: -633.901 where: short stacking energy: -256.999 Base-Backbone interact. energy: -0.269 local terms energy: -246.430568 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -66.799 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -824.310457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.310457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.310457 (E_RNA) where: Base-Base interactions energy: -579.920 where: short stacking energy: -268.236 Base-Backbone interact. energy: -0.858 local terms energy: -243.531823 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -74.748 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -755.773262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.773262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.773262 (E_RNA) where: Base-Base interactions energy: -536.974 where: short stacking energy: -224.874 Base-Backbone interact. energy: -1.495 local terms energy: -217.303574 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -786.654987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.654987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.654987 (E_RNA) where: Base-Base interactions energy: -568.522 where: short stacking energy: -243.406 Base-Backbone interact. energy: -0.970 local terms energy: -217.163226 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -754.833648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.833648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.833648 (E_RNA) where: Base-Base interactions energy: -534.338 where: short stacking energy: -212.909 Base-Backbone interact. energy: -1.721 local terms energy: -218.774172 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -623.175847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.175847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.175847 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -185.267 Base-Backbone interact. energy: -0.506 local terms energy: -197.699570 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -43.477 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -646.119703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.119703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.119703 (E_RNA) where: Base-Base interactions energy: -450.331 where: short stacking energy: -190.231 Base-Backbone interact. energy: 2.064 local terms energy: -197.852584 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.554 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -510.992512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.992512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.992512 (E_RNA) where: Base-Base interactions energy: -347.434 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.967 local terms energy: -162.591518 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -28.691 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -434.302887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.302887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.302887 (E_RNA) where: Base-Base interactions energy: -277.297 where: short stacking energy: -124.280 Base-Backbone interact. energy: -1.719 local terms energy: -155.287052 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -870.078586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.078586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.078586 (E_RNA) where: Base-Base interactions energy: -615.337 where: short stacking energy: -251.180 Base-Backbone interact. energy: -1.526 local terms energy: -253.215684 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -65.224 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -865.026537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.026537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.026537 (E_RNA) where: Base-Base interactions energy: -625.488 where: short stacking energy: -248.128 Base-Backbone interact. energy: 0.585 local terms energy: -240.123609 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -805.019648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.019648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.019648 (E_RNA) where: Base-Base interactions energy: -565.742 where: short stacking energy: -262.648 Base-Backbone interact. energy: -0.010 local terms energy: -239.267445 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -73.025 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -774.121099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.121099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.121099 (E_RNA) where: Base-Base interactions energy: -542.406 where: short stacking energy: -233.833 Base-Backbone interact. energy: -1.000 local terms energy: -230.714337 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -784.606835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.606835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.606835 (E_RNA) where: Base-Base interactions energy: -560.841 where: short stacking energy: -233.708 Base-Backbone interact. energy: 0.155 local terms energy: -223.921072 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -62.331 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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -737.972267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.972267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.972267 (E_RNA) where: Base-Base interactions energy: -530.010 where: short stacking energy: -215.742 Base-Backbone interact. energy: -2.206 local terms energy: -205.756051 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -61.123 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: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -631.176061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.176061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.176061 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -184.393 Base-Backbone interact. energy: -0.524 local terms energy: -198.927261 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -40.918 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -645.155674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.155674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.155674 (E_RNA) where: Base-Base interactions energy: -465.164 where: short stacking energy: -208.749 Base-Backbone interact. energy: 1.218 local terms energy: -181.209395 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.060 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -472.459798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.459798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.459798 (E_RNA) where: Base-Base interactions energy: -290.061 where: short stacking energy: -141.326 Base-Backbone interact. energy: -1.953 local terms energy: -180.446681 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -29.761 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -455.292415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.292415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.292415 (E_RNA) where: Base-Base interactions energy: -301.448 where: short stacking energy: -135.028 Base-Backbone interact. energy: 0.459 local terms energy: -154.303619 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -32.578 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -881.928124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.928124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.928124 (E_RNA) where: Base-Base interactions energy: -638.370 where: short stacking energy: -257.786 Base-Backbone interact. energy: -1.970 local terms energy: -241.588645 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -844.889863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.889863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.889863 (E_RNA) where: Base-Base interactions energy: -601.651 where: short stacking energy: -243.852 Base-Backbone interact. energy: -0.893 local terms energy: -242.346604 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -66.206 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -823.994683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.994683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.994683 (E_RNA) where: Base-Base interactions energy: -579.296 where: short stacking energy: -269.008 Base-Backbone interact. energy: -0.407 local terms energy: -244.291419 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -769.412386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.412386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.412386 (E_RNA) where: Base-Base interactions energy: -536.326 where: short stacking energy: -230.841 Base-Backbone interact. energy: -2.332 local terms energy: -230.754949 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -800.512426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.512426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.512426 (E_RNA) where: Base-Base interactions energy: -563.857 where: short stacking energy: -235.469 Base-Backbone interact. energy: -2.231 local terms energy: -234.423724 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -59.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -700.679506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.679506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.679506 (E_RNA) where: Base-Base interactions energy: -485.578 where: short stacking energy: -217.424 Base-Backbone interact. energy: 1.586 local terms energy: -216.688228 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -682.147463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.147463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.147463 (E_RNA) where: Base-Base interactions energy: -470.850 where: short stacking energy: -205.930 Base-Backbone interact. energy: -0.908 local terms energy: -210.389571 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -46.603 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -590.671925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671925 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -179.108 Base-Backbone interact. energy: 1.557 local terms energy: -175.201548 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -40.274 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -501.868215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.868215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.868215 (E_RNA) where: Base-Base interactions energy: -338.850 where: short stacking energy: -162.572 Base-Backbone interact. energy: 1.390 local terms energy: -164.408151 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -466.315541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.315541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.315541 (E_RNA) where: Base-Base interactions energy: -297.024 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.994 local terms energy: -168.298034 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -879.408110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.408110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.408110 (E_RNA) where: Base-Base interactions energy: -631.475 where: short stacking energy: -249.875 Base-Backbone interact. energy: -0.748 local terms energy: -247.184737 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -68.018 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -840.883883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.883883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.883883 (E_RNA) where: Base-Base interactions energy: -597.997 where: short stacking energy: -248.593 Base-Backbone interact. energy: -1.556 local terms energy: -241.331266 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -822.493634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.493634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.493634 (E_RNA) where: Base-Base interactions energy: -583.509 where: short stacking energy: -254.563 Base-Backbone interact. energy: -0.321 local terms energy: -238.664247 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -73.597 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -805.450955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.450955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.450955 (E_RNA) where: Base-Base interactions energy: -576.707 where: short stacking energy: -250.391 Base-Backbone interact. energy: 0.801 local terms energy: -229.545285 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -757.479746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.479746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.479746 (E_RNA) where: Base-Base interactions energy: -529.244 where: short stacking energy: -227.929 Base-Backbone interact. energy: -2.217 local terms energy: -226.019224 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -710.457101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.457101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.457101 (E_RNA) where: Base-Base interactions energy: -505.490 where: short stacking energy: -214.719 Base-Backbone interact. energy: -1.977 local terms energy: -202.990109 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -676.395475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.395475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.395475 (E_RNA) where: Base-Base interactions energy: -463.415 where: short stacking energy: -194.424 Base-Backbone interact. energy: -1.740 local terms energy: -211.240302 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -45.576 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -605.316948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.316948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316948 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -185.456 Base-Backbone interact. energy: -0.205 local terms energy: -185.202905 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -43.089 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -504.109601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.109601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.109601 (E_RNA) where: Base-Base interactions energy: -314.073 where: short stacking energy: -146.101 Base-Backbone interact. energy: 0.871 local terms energy: -190.908019 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -480.974450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.974450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.974450 (E_RNA) where: Base-Base interactions energy: -310.944 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.281 local terms energy: -169.750101 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -25.399 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -875.245727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.245727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.245727 (E_RNA) where: Base-Base interactions energy: -636.354 where: short stacking energy: -265.656 Base-Backbone interact. energy: 0.024 local terms energy: -238.914982 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -843.604095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.604095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.604095 (E_RNA) where: Base-Base interactions energy: -602.173 where: short stacking energy: -232.710 Base-Backbone interact. energy: -1.485 local terms energy: -239.946410 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -821.235261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.235261 (E_RNA) where: Base-Base interactions energy: -577.145 where: short stacking energy: -257.437 Base-Backbone interact. energy: -0.864 local terms energy: -243.226526 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -71.098 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -787.518756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.518756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.518756 (E_RNA) where: Base-Base interactions energy: -549.354 where: short stacking energy: -251.593 Base-Backbone interact. energy: -0.234 local terms energy: -237.930560 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -765.825588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.825588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.825588 (E_RNA) where: Base-Base interactions energy: -533.037 where: short stacking energy: -215.293 Base-Backbone interact. energy: -1.369 local terms energy: -231.419910 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -725.809263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.809263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.809263 (E_RNA) where: Base-Base interactions energy: -514.317 where: short stacking energy: -215.040 Base-Backbone interact. energy: -0.829 local terms energy: -210.663015 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -654.179239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.179239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.179239 (E_RNA) where: Base-Base interactions energy: -472.594 where: short stacking energy: -183.185 Base-Backbone interact. energy: -0.525 local terms energy: -181.059864 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -609.546998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.546998 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -192.241 Base-Backbone interact. energy: -0.922 local terms energy: -186.039714 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -490.173149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.173149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173149 (E_RNA) where: Base-Base interactions energy: -315.592 where: short stacking energy: -143.538 Base-Backbone interact. energy: 1.074 local terms energy: -175.655556 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -25.244 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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -476.974526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.974526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974526 (E_RNA) where: Base-Base interactions energy: -311.370 where: short stacking energy: -132.233 Base-Backbone interact. energy: 0.732 local terms energy: -166.336067 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -871.380023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.380023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.380023 (E_RNA) where: Base-Base interactions energy: -621.169 where: short stacking energy: -259.719 Base-Backbone interact. energy: -1.698 local terms energy: -248.513284 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -68.058 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -854.843736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.843736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.843736 (E_RNA) where: Base-Base interactions energy: -592.315 where: short stacking energy: -267.545 Base-Backbone interact. energy: -0.924 local terms energy: -261.604736 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -841.873220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.873220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.873220 (E_RNA) where: Base-Base interactions energy: -610.856 where: short stacking energy: -257.957 Base-Backbone interact. energy: 2.152 local terms energy: -233.169346 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -766.948156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.948156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.948156 (E_RNA) where: Base-Base interactions energy: -535.840 where: short stacking energy: -238.641 Base-Backbone interact. energy: 1.171 local terms energy: -232.279118 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -68.824 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: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -772.897179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.897179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.897179 (E_RNA) where: Base-Base interactions energy: -542.881 where: short stacking energy: -238.535 Base-Backbone interact. energy: -0.206 local terms energy: -229.810180 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -716.184274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.184274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.184274 (E_RNA) where: Base-Base interactions energy: -502.801 where: short stacking energy: -213.082 Base-Backbone interact. energy: -1.714 local terms energy: -211.669462 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -643.606712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.606712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.606712 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -199.926 Base-Backbone interact. energy: 0.753 local terms energy: -198.724966 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -610.945560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.945560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.945560 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -198.192 Base-Backbone interact. energy: 0.146 local terms energy: -188.387826 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -494.386148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.386148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.386148 (E_RNA) where: Base-Base interactions energy: -316.366 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.191 local terms energy: -177.829382 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -494.263364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.263364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263364 (E_RNA) where: Base-Base interactions energy: -321.570 where: short stacking energy: -148.130 Base-Backbone interact. energy: 1.172 local terms energy: -173.865363 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -38.487 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -876.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.152164 (E_RNA) where: Base-Base interactions energy: -634.694 where: short stacking energy: -256.709 Base-Backbone interact. energy: -1.597 local terms energy: -239.861346 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -67.321 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -852.257096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.257096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.257096 (E_RNA) where: Base-Base interactions energy: -606.999 where: short stacking energy: -263.220 Base-Backbone interact. energy: -2.152 local terms energy: -243.106494 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -73.524 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -840.226173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.226173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.226173 (E_RNA) where: Base-Base interactions energy: -606.225 where: short stacking energy: -246.139 Base-Backbone interact. energy: -1.226 local terms energy: -232.775235 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -811.138027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.138027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.138027 (E_RNA) where: Base-Base interactions energy: -569.729 where: short stacking energy: -248.478 Base-Backbone interact. energy: -0.943 local terms energy: -240.466211 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -772.400339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.400339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.400339 (E_RNA) where: Base-Base interactions energy: -554.576 where: short stacking energy: -243.493 Base-Backbone interact. energy: -1.363 local terms energy: -216.460820 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -724.980048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.980048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.980048 (E_RNA) where: Base-Base interactions energy: -518.782 where: short stacking energy: -211.528 Base-Backbone interact. energy: -1.487 local terms energy: -204.710664 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -666.426324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.426324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.426324 (E_RNA) where: Base-Base interactions energy: -462.203 where: short stacking energy: -199.101 Base-Backbone interact. energy: -0.973 local terms energy: -203.249940 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -635.994774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.994774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.994774 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -205.238 Base-Backbone interact. energy: 0.280 local terms energy: -194.729871 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -505.207243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.207243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207243 (E_RNA) where: Base-Base interactions energy: -326.355 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.792 local terms energy: -178.060252 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -440.854201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.854201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.854201 (E_RNA) where: Base-Base interactions energy: -274.985 where: short stacking energy: -114.742 Base-Backbone interact. energy: 5.285 local terms energy: -171.154091 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -886.606093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.606093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.606093 (E_RNA) where: Base-Base interactions energy: -644.178 where: short stacking energy: -262.679 Base-Backbone interact. energy: -0.515 local terms energy: -241.912702 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -871.169113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.169113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.169113 (E_RNA) where: Base-Base interactions energy: -614.076 where: short stacking energy: -270.581 Base-Backbone interact. energy: -1.111 local terms energy: -255.981724 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -78.376 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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -841.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.028479 (E_RNA) where: Base-Base interactions energy: -600.516 where: short stacking energy: -252.825 Base-Backbone interact. energy: -1.202 local terms energy: -239.309716 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -65.241 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: 231 Temperature: 1.050000 Total energy: -793.845667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.845667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.845667 (E_RNA) where: Base-Base interactions energy: -555.659 where: short stacking energy: -249.859 Base-Backbone interact. energy: -1.636 local terms energy: -236.551452 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -760.606251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.606251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.606251 (E_RNA) where: Base-Base interactions energy: -529.067 where: short stacking energy: -231.840 Base-Backbone interact. energy: 0.810 local terms energy: -232.349018 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -679.706715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.706715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.706715 (E_RNA) where: Base-Base interactions energy: -452.012 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.779 local terms energy: -226.915820 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -696.797368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.797368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.797368 (E_RNA) where: Base-Base interactions energy: -500.449 where: short stacking energy: -198.192 Base-Backbone interact. energy: -1.205 local terms energy: -195.142577 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -47.734 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: 231 Temperature: 1.250000 Total energy: -637.108637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.108637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.108637 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -192.231 Base-Backbone interact. energy: 1.326 local terms energy: -197.183810 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -48.376 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -478.364899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.364899 (E_RNA) where: Base-Base interactions energy: -295.973 where: short stacking energy: -148.298 Base-Backbone interact. energy: 0.526 local terms energy: -182.918157 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -445.644225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.644225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.644225 (E_RNA) where: Base-Base interactions energy: -297.719 where: short stacking energy: -149.275 Base-Backbone interact. energy: 2.842 local terms energy: -150.767306 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -894.416324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.416324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.416324 (E_RNA) where: Base-Base interactions energy: -639.141 where: short stacking energy: -268.460 Base-Backbone interact. energy: 0.518 local terms energy: -255.793623 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -858.602419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.602419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.602419 (E_RNA) where: Base-Base interactions energy: -614.202 where: short stacking energy: -272.709 Base-Backbone interact. energy: -0.959 local terms energy: -243.441533 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -801.591283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.591283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.591283 (E_RNA) where: Base-Base interactions energy: -564.574 where: short stacking energy: -255.367 Base-Backbone interact. energy: 2.668 local terms energy: -239.685747 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -73.913 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: 232 Temperature: 1.050000 Total energy: -810.055930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.055930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.055930 (E_RNA) where: Base-Base interactions energy: -578.852 where: short stacking energy: -234.991 Base-Backbone interact. energy: 0.098 local terms energy: -231.302825 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -766.579008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.579008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.579008 (E_RNA) where: Base-Base interactions energy: -538.909 where: short stacking energy: -237.025 Base-Backbone interact. energy: -2.607 local terms energy: -225.062455 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -694.899086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.899086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.899086 (E_RNA) where: Base-Base interactions energy: -482.933 where: short stacking energy: -214.978 Base-Backbone interact. energy: -0.374 local terms energy: -211.592519 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -648.304559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.304559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.304559 (E_RNA) where: Base-Base interactions energy: -451.001 where: short stacking energy: -195.340 Base-Backbone interact. energy: -0.274 local terms energy: -197.030221 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -684.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.972875 (E_RNA) where: Base-Base interactions energy: -475.038 where: short stacking energy: -209.324 Base-Backbone interact. energy: -0.404 local terms energy: -209.531161 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -479.619606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.619606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.619606 (E_RNA) where: Base-Base interactions energy: -315.748 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.605 local terms energy: -163.266524 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -29.277 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -472.697053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.697053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.697053 (E_RNA) where: Base-Base interactions energy: -305.613 where: short stacking energy: -137.890 Base-Backbone interact. energy: 1.098 local terms energy: -168.181976 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -890.377683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.377683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.377683 (E_RNA) where: Base-Base interactions energy: -643.913 where: short stacking energy: -261.804 Base-Backbone interact. energy: -0.980 local terms energy: -245.485008 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -864.093215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.093215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.093215 (E_RNA) where: Base-Base interactions energy: -614.764 where: short stacking energy: -273.961 Base-Backbone interact. energy: -1.369 local terms energy: -247.960065 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -834.630612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.630612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.630612 (E_RNA) where: Base-Base interactions energy: -587.090 where: short stacking energy: -268.079 Base-Backbone interact. energy: 0.614 local terms energy: -248.154799 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -73.378 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -824.953110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.953110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.953110 (E_RNA) where: Base-Base interactions energy: -601.031 where: short stacking energy: -252.726 Base-Backbone interact. energy: -2.491 local terms energy: -221.431741 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -759.148493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.148493 (E_RNA) where: Base-Base interactions energy: -537.309 where: short stacking energy: -232.199 Base-Backbone interact. energy: -1.504 local terms energy: -220.334886 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -693.196684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.196684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.196684 (E_RNA) where: Base-Base interactions energy: -486.357 where: short stacking energy: -200.633 Base-Backbone interact. energy: 1.706 local terms energy: -208.546077 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -51.352 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: 233 Temperature: 1.200000 Total energy: -645.994038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.994038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.994038 (E_RNA) where: Base-Base interactions energy: -454.954 where: short stacking energy: -190.439 Base-Backbone interact. energy: -1.260 local terms energy: -189.779658 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -677.000064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.000064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.000064 (E_RNA) where: Base-Base interactions energy: -487.643 where: short stacking energy: -192.065 Base-Backbone interact. energy: -0.485 local terms energy: -188.872284 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -491.256728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.256728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.256728 (E_RNA) where: Base-Base interactions energy: -332.358 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.841 local terms energy: -158.057431 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -30.714 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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -475.043304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.043304 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -144.878 Base-Backbone interact. energy: -1.031 local terms energy: -150.925732 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -893.301916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.301916 (E_RNA) where: Base-Base interactions energy: -644.859 where: short stacking energy: -264.882 Base-Backbone interact. energy: -0.892 local terms energy: -247.551874 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -66.625 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -852.740406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.740406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.740406 (E_RNA) where: Base-Base interactions energy: -593.497 where: short stacking energy: -259.662 Base-Backbone interact. energy: -2.258 local terms energy: -256.985135 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -74.114 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -821.399538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.399538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.399538 (E_RNA) where: Base-Base interactions energy: -562.923 where: short stacking energy: -247.870 Base-Backbone interact. energy: -0.755 local terms energy: -257.720674 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -845.990253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.990253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.990253 (E_RNA) where: Base-Base interactions energy: -612.200 where: short stacking energy: -244.930 Base-Backbone interact. energy: -0.195 local terms energy: -233.595818 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -774.955262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.955262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.955262 (E_RNA) where: Base-Base interactions energy: -539.790 where: short stacking energy: -233.719 Base-Backbone interact. energy: 0.308 local terms energy: -235.472743 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -676.352830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.352830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.352830 (E_RNA) where: Base-Base interactions energy: -477.494 where: short stacking energy: -209.356 Base-Backbone interact. energy: -1.668 local terms energy: -197.190855 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -43.368 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -707.477045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.477045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.477045 (E_RNA) where: Base-Base interactions energy: -493.138 where: short stacking energy: -217.103 Base-Backbone interact. energy: -0.950 local terms energy: -213.388922 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -649.996872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.996872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.996872 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -188.823 Base-Backbone interact. energy: -2.065 local terms energy: -214.358100 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -475.616357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616357 (E_RNA) where: Base-Base interactions energy: -321.116 where: short stacking energy: -154.624 Base-Backbone interact. energy: -1.012 local terms energy: -153.488992 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -33.632 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -469.361140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.361140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.361140 (E_RNA) where: Base-Base interactions energy: -321.957 where: short stacking energy: -147.458 Base-Backbone interact. energy: 0.172 local terms energy: -147.575749 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -892.515399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.515399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.515399 (E_RNA) where: Base-Base interactions energy: -658.046 where: short stacking energy: -274.870 Base-Backbone interact. energy: -0.693 local terms energy: -233.776374 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -831.462197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.462197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.462197 (E_RNA) where: Base-Base interactions energy: -573.430 where: short stacking energy: -273.509 Base-Backbone interact. energy: -0.434 local terms energy: -257.598132 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -835.646922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.646922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.646922 (E_RNA) where: Base-Base interactions energy: -588.575 where: short stacking energy: -252.805 Base-Backbone interact. energy: -1.355 local terms energy: -245.717175 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -817.865586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.865586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.865586 (E_RNA) where: Base-Base interactions energy: -589.011 where: short stacking energy: -233.601 Base-Backbone interact. energy: -1.326 local terms energy: -227.528861 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -747.234843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.234843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.234843 (E_RNA) where: Base-Base interactions energy: -516.564 where: short stacking energy: -236.357 Base-Backbone interact. energy: -1.734 local terms energy: -228.936264 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -66.856 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -670.761557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.761557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.761557 (E_RNA) where: Base-Base interactions energy: -473.120 where: short stacking energy: -207.230 Base-Backbone interact. energy: -0.920 local terms energy: -196.721683 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -725.615624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.615624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.615624 (E_RNA) where: Base-Base interactions energy: -522.311 where: short stacking energy: -207.222 Base-Backbone interact. energy: -1.254 local terms energy: -202.050452 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -659.408131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.408131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.408131 (E_RNA) where: Base-Base interactions energy: -456.245 where: short stacking energy: -202.823 Base-Backbone interact. energy: 0.493 local terms energy: -203.656971 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -473.245643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.245643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.245643 (E_RNA) where: Base-Base interactions energy: -307.499 where: short stacking energy: -138.567 Base-Backbone interact. energy: -1.606 local terms energy: -164.140456 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -503.328595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.328595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.328595 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -148.395 Base-Backbone interact. energy: -1.347 local terms energy: -170.207575 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -880.152975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.152975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.152975 (E_RNA) where: Base-Base interactions energy: -643.306 where: short stacking energy: -255.548 Base-Backbone interact. energy: -0.619 local terms energy: -236.227906 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -835.165159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.165159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.165159 (E_RNA) where: Base-Base interactions energy: -583.704 where: short stacking energy: -265.939 Base-Backbone interact. energy: -0.162 local terms energy: -251.299385 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -835.980046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.980046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.980046 (E_RNA) where: Base-Base interactions energy: -603.108 where: short stacking energy: -246.054 Base-Backbone interact. energy: 1.206 local terms energy: -234.077816 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -850.340060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.340060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.340060 (E_RNA) where: Base-Base interactions energy: -603.725 where: short stacking energy: -269.364 Base-Backbone interact. energy: -1.514 local terms energy: -245.101783 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -753.725178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.725178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.725178 (E_RNA) where: Base-Base interactions energy: -533.931 where: short stacking energy: -227.530 Base-Backbone interact. energy: -0.544 local terms energy: -219.249911 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -675.714017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.714017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.714017 (E_RNA) where: Base-Base interactions energy: -474.015 where: short stacking energy: -210.243 Base-Backbone interact. energy: -0.110 local terms energy: -201.589116 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -715.977323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.977323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.977323 (E_RNA) where: Base-Base interactions energy: -519.097 where: short stacking energy: -205.660 Base-Backbone interact. energy: -0.682 local terms energy: -196.197587 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -629.008740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.008740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.008740 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -198.349 Base-Backbone interact. energy: -0.612 local terms energy: -189.095474 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -480.653035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.653035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.653035 (E_RNA) where: Base-Base interactions energy: -310.310 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.559 local terms energy: -169.783858 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -24.379 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -492.402389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.402389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.402389 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -157.681 Base-Backbone interact. energy: -1.443 local terms energy: -168.489838 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -884.667134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.667134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.667134 (E_RNA) where: Base-Base interactions energy: -635.520 where: short stacking energy: -261.194 Base-Backbone interact. energy: -0.782 local terms energy: -248.365326 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -67.407 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: 237 Temperature: 0.950000 Total energy: -820.229631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.229631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.229631 (E_RNA) where: Base-Base interactions energy: -558.578 where: short stacking energy: -258.967 Base-Backbone interact. energy: -0.237 local terms energy: -261.414893 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -76.344 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -829.217766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.217766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.217766 (E_RNA) where: Base-Base interactions energy: -588.228 where: short stacking energy: -238.244 Base-Backbone interact. energy: -1.257 local terms energy: -239.732744 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -828.740150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.740150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.740150 (E_RNA) where: Base-Base interactions energy: -586.101 where: short stacking energy: -256.534 Base-Backbone interact. energy: -2.535 local terms energy: -240.104144 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -762.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.342011 (E_RNA) where: Base-Base interactions energy: -540.630 where: short stacking energy: -231.917 Base-Backbone interact. energy: -0.894 local terms energy: -220.817597 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -679.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.646890 (E_RNA) where: Base-Base interactions energy: -475.076 where: short stacking energy: -196.793 Base-Backbone interact. energy: -0.966 local terms energy: -203.605248 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -693.600955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.600955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.600955 (E_RNA) where: Base-Base interactions energy: -472.162 where: short stacking energy: -198.333 Base-Backbone interact. energy: -0.687 local terms energy: -220.751974 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -640.915233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.915233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.915233 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -189.690 Base-Backbone interact. energy: -1.175 local terms energy: -187.995001 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -507.793979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.793979 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.690 local terms energy: -164.056281 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -474.823174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.823174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.823174 (E_RNA) where: Base-Base interactions energy: -319.664 where: short stacking energy: -143.376 Base-Backbone interact. energy: 0.801 local terms energy: -155.959241 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -876.168529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.168529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.168529 (E_RNA) where: Base-Base interactions energy: -628.051 where: short stacking energy: -253.949 Base-Backbone interact. energy: 0.145 local terms energy: -248.262489 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -830.888819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.888819 (E_RNA) where: Base-Base interactions energy: -571.298 where: short stacking energy: -256.203 Base-Backbone interact. energy: -0.593 local terms energy: -258.997766 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -77.924 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -827.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.408058 (E_RNA) where: Base-Base interactions energy: -594.811 where: short stacking energy: -236.492 Base-Backbone interact. energy: 0.339 local terms energy: -232.935381 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -826.944868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.944868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.944868 (E_RNA) where: Base-Base interactions energy: -578.517 where: short stacking energy: -257.820 Base-Backbone interact. energy: 0.357 local terms energy: -248.785172 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -777.283930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.283930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.283930 (E_RNA) where: Base-Base interactions energy: -544.722 where: short stacking energy: -242.822 Base-Backbone interact. energy: -0.692 local terms energy: -231.870339 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -64.210 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -665.062893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.062893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.062893 (E_RNA) where: Base-Base interactions energy: -467.518 where: short stacking energy: -188.428 Base-Backbone interact. energy: -0.952 local terms energy: -196.593685 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -46.472 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -668.163880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.163880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.163880 (E_RNA) where: Base-Base interactions energy: -467.929 where: short stacking energy: -206.487 Base-Backbone interact. energy: -1.953 local terms energy: -198.282829 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -45.742 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -600.954967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.954967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.954967 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -193.170 Base-Backbone interact. energy: 0.836 local terms energy: -177.349521 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -46.490 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -514.900629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.900629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.900629 (E_RNA) where: Base-Base interactions energy: -335.767 where: short stacking energy: -152.849 Base-Backbone interact. energy: -1.330 local terms energy: -177.803293 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -478.835500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.835500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.835500 (E_RNA) where: Base-Base interactions energy: -326.585 where: short stacking energy: -139.014 Base-Backbone interact. energy: 2.216 local terms energy: -154.466999 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -884.930899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.930899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.930899 (E_RNA) where: Base-Base interactions energy: -645.714 where: short stacking energy: -255.062 Base-Backbone interact. energy: -3.296 local terms energy: -235.920550 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -858.222765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.222765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.222765 (E_RNA) where: Base-Base interactions energy: -617.466 where: short stacking energy: -249.576 Base-Backbone interact. energy: -1.335 local terms energy: -239.421533 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -836.810398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.810398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.810398 (E_RNA) where: Base-Base interactions energy: -589.869 where: short stacking energy: -267.904 Base-Backbone interact. energy: 0.588 local terms energy: -247.529100 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -76.803 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -833.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.893639 (E_RNA) where: Base-Base interactions energy: -588.472 where: short stacking energy: -250.042 Base-Backbone interact. energy: -1.174 local terms energy: -244.247759 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -73.710 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -778.469891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.469891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.469891 (E_RNA) where: Base-Base interactions energy: -550.097 where: short stacking energy: -254.974 Base-Backbone interact. energy: -0.263 local terms energy: -228.109963 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -695.966842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.966842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.966842 (E_RNA) where: Base-Base interactions energy: -492.107 where: short stacking energy: -216.196 Base-Backbone interact. energy: -1.758 local terms energy: -202.101532 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -680.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.892014 (E_RNA) where: Base-Base interactions energy: -467.089 where: short stacking energy: -202.998 Base-Backbone interact. energy: -0.350 local terms energy: -213.453185 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -588.550505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550505 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -183.852 Base-Backbone interact. energy: -0.563 local terms energy: -193.254601 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -507.859150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.859150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.859150 (E_RNA) where: Base-Base interactions energy: -333.334 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.581 local terms energy: -173.944857 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -488.170903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170903 (E_RNA) where: Base-Base interactions energy: -320.156 where: short stacking energy: -150.730 Base-Backbone interact. energy: 1.793 local terms energy: -169.807554 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -884.638294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.638294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.638294 (E_RNA) where: Base-Base interactions energy: -646.522 where: short stacking energy: -256.911 Base-Backbone interact. energy: 0.104 local terms energy: -238.220244 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -860.610694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.610694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.610694 (E_RNA) where: Base-Base interactions energy: -609.803 where: short stacking energy: -253.697 Base-Backbone interact. energy: -2.247 local terms energy: -248.561017 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -821.995512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.995512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.995512 (E_RNA) where: Base-Base interactions energy: -565.644 where: short stacking energy: -264.040 Base-Backbone interact. energy: 0.296 local terms energy: -256.647640 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -77.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -846.588348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.588348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.588348 (E_RNA) where: Base-Base interactions energy: -601.545 where: short stacking energy: -253.742 Base-Backbone interact. energy: -1.103 local terms energy: -243.940187 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -783.526822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.526822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.526822 (E_RNA) where: Base-Base interactions energy: -580.010 where: short stacking energy: -248.167 Base-Backbone interact. energy: 2.815 local terms energy: -206.331054 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -684.300262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.300262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.300262 (E_RNA) where: Base-Base interactions energy: -488.161 where: short stacking energy: -212.955 Base-Backbone interact. energy: -1.933 local terms energy: -194.205671 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -688.747766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.747766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.747766 (E_RNA) where: Base-Base interactions energy: -480.744 where: short stacking energy: -201.902 Base-Backbone interact. energy: 0.646 local terms energy: -208.650550 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -581.352198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352198 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -173.544 Base-Backbone interact. energy: -1.953 local terms energy: -178.195223 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -486.129282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.129282 (E_RNA) where: Base-Base interactions energy: -316.343 where: short stacking energy: -156.914 Base-Backbone interact. energy: -2.044 local terms energy: -167.742043 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -475.808821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.808821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808821 (E_RNA) where: Base-Base interactions energy: -316.539 where: short stacking energy: -141.331 Base-Backbone interact. energy: -1.042 local terms energy: -158.226878 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -25.846 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -874.015731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.015731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.015731 (E_RNA) where: Base-Base interactions energy: -640.877 where: short stacking energy: -252.636 Base-Backbone interact. energy: -0.565 local terms energy: -232.574016 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -844.753494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.753494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.753494 (E_RNA) where: Base-Base interactions energy: -610.164 where: short stacking energy: -249.153 Base-Backbone interact. energy: 0.427 local terms energy: -235.016660 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -65.870 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -811.006687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.006687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.006687 (E_RNA) where: Base-Base interactions energy: -564.274 where: short stacking energy: -245.412 Base-Backbone interact. energy: 0.470 local terms energy: -247.201983 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -841.043265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.043265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.043265 (E_RNA) where: Base-Base interactions energy: -596.901 where: short stacking energy: -266.580 Base-Backbone interact. energy: -1.800 local terms energy: -242.342356 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -801.765613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.765613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.765613 (E_RNA) where: Base-Base interactions energy: -558.787 where: short stacking energy: -255.697 Base-Backbone interact. energy: -0.185 local terms energy: -242.793943 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -67.275 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -700.290014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.290014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.290014 (E_RNA) where: Base-Base interactions energy: -482.774 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.071 local terms energy: -217.444627 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -53.280 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -686.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.832329 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -206.908 Base-Backbone interact. energy: -0.987 local terms energy: -224.947860 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -517.164415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.164415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.164415 (E_RNA) where: Base-Base interactions energy: -344.508 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.866 local terms energy: -171.790741 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -33.473 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: 241 Temperature: 1.300000 Total energy: -610.537072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.537072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.537072 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -192.954 Base-Backbone interact. energy: -0.780 local terms energy: -176.723633 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -460.880506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.880506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.880506 (E_RNA) where: Base-Base interactions energy: -310.155 where: short stacking energy: -143.920 Base-Backbone interact. energy: 0.015 local terms energy: -150.740434 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -887.814931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.814931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.814931 (E_RNA) where: Base-Base interactions energy: -647.277 where: short stacking energy: -270.820 Base-Backbone interact. energy: -1.881 local terms energy: -238.657369 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -67.488 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -854.627503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.627503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.627503 (E_RNA) where: Base-Base interactions energy: -615.541 where: short stacking energy: -257.665 Base-Backbone interact. energy: -1.760 local terms energy: -237.327097 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -840.746078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.746078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.746078 (E_RNA) where: Base-Base interactions energy: -602.630 where: short stacking energy: -255.110 Base-Backbone interact. energy: -1.129 local terms energy: -236.986509 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -72.239 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -795.662745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.662745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.662745 (E_RNA) where: Base-Base interactions energy: -566.799 where: short stacking energy: -269.635 Base-Backbone interact. energy: -0.714 local terms energy: -228.149492 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -710.652953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.652953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.652953 (E_RNA) where: Base-Base interactions energy: -502.877 where: short stacking energy: -217.729 Base-Backbone interact. energy: -0.518 local terms energy: -207.257163 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -56.347 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -769.042987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.042987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.042987 (E_RNA) where: Base-Base interactions energy: -541.928 where: short stacking energy: -236.736 Base-Backbone interact. energy: -0.166 local terms energy: -226.948575 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -68.920 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -684.201059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.201059 (E_RNA) where: Base-Base interactions energy: -491.112 where: short stacking energy: -210.967 Base-Backbone interact. energy: -0.909 local terms energy: -192.179824 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -504.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.380324 (E_RNA) where: Base-Base interactions energy: -323.604 where: short stacking energy: -151.151 Base-Backbone interact. energy: 0.526 local terms energy: -181.303258 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -592.705178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.705178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705178 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.276 local terms energy: -181.756665 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -42.235 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -444.760930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.760930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.760930 (E_RNA) where: Base-Base interactions energy: -277.733 where: short stacking energy: -127.103 Base-Backbone interact. energy: -0.907 local terms energy: -166.120909 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -886.437867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.437867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.437867 (E_RNA) where: Base-Base interactions energy: -635.759 where: short stacking energy: -267.651 Base-Backbone interact. energy: -0.207 local terms energy: -250.471867 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -869.157569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.157569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.157569 (E_RNA) where: Base-Base interactions energy: -618.520 where: short stacking energy: -245.226 Base-Backbone interact. energy: -0.980 local terms energy: -249.657757 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -855.138267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.138267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.138267 (E_RNA) where: Base-Base interactions energy: -606.620 where: short stacking energy: -261.659 Base-Backbone interact. energy: -3.859 local terms energy: -244.659378 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -778.490946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.490946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.490946 (E_RNA) where: Base-Base interactions energy: -539.312 where: short stacking energy: -232.777 Base-Backbone interact. energy: -0.182 local terms energy: -238.996634 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -67.630 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -713.702059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.702059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.702059 (E_RNA) where: Base-Base interactions energy: -504.200 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.945 local terms energy: -208.557046 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -55.938 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -777.436547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.436547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.436547 (E_RNA) where: Base-Base interactions energy: -553.614 where: short stacking energy: -234.312 Base-Backbone interact. energy: -2.034 local terms energy: -221.787820 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -651.536186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.536186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.536186 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -189.654 Base-Backbone interact. energy: -1.302 local terms energy: -206.371609 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -646.953899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.953899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.953899 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -196.641 Base-Backbone interact. energy: 0.525 local terms energy: -201.102167 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -476.301862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.301862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301862 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -144.679 Base-Backbone interact. energy: 7.469 local terms energy: -161.099489 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -460.972256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.972256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.972256 (E_RNA) where: Base-Base interactions energy: -303.426 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.073 local terms energy: -157.473551 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -13.466 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -877.321489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.321489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.321489 (E_RNA) where: Base-Base interactions energy: -620.067 where: short stacking energy: -252.817 Base-Backbone interact. energy: -3.292 local terms energy: -253.963071 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -67.161 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -866.377680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.377680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.377680 (E_RNA) where: Base-Base interactions energy: -631.901 where: short stacking energy: -255.813 Base-Backbone interact. energy: -0.823 local terms energy: -233.653159 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -851.226383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.226383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.226383 (E_RNA) where: Base-Base interactions energy: -589.761 where: short stacking energy: -255.463 Base-Backbone interact. energy: -1.247 local terms energy: -260.218816 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -798.625741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.625741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.625741 (E_RNA) where: Base-Base interactions energy: -560.360 where: short stacking energy: -234.722 Base-Backbone interact. energy: -1.258 local terms energy: -237.008118 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -776.839312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.839312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.839312 (E_RNA) where: Base-Base interactions energy: -555.497 where: short stacking energy: -246.800 Base-Backbone interact. energy: 0.582 local terms energy: -221.924102 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -705.401880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.401880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.401880 (E_RNA) where: Base-Base interactions energy: -515.649 where: short stacking energy: -208.250 Base-Backbone interact. energy: 0.491 local terms energy: -190.244256 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -668.110099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.110099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.110099 (E_RNA) where: Base-Base interactions energy: -463.427 where: short stacking energy: -188.328 Base-Backbone interact. energy: 0.723 local terms energy: -205.405355 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -637.725964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.725964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.725964 (E_RNA) where: Base-Base interactions energy: -448.608 where: short stacking energy: -188.638 Base-Backbone interact. energy: -0.948 local terms energy: -188.169528 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -46.059 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -491.439057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.439057 (E_RNA) where: Base-Base interactions energy: -305.484 where: short stacking energy: -150.510 Base-Backbone interact. energy: 0.674 local terms energy: -186.628390 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -463.679135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.679135 (E_RNA) where: Base-Base interactions energy: -304.730 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.250 local terms energy: -158.699087 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -23.055 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -876.330770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.330770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.330770 (E_RNA) where: Base-Base interactions energy: -629.735 where: short stacking energy: -267.510 Base-Backbone interact. energy: -2.439 local terms energy: -244.156264 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -68.777 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -859.083645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.083645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.083645 (E_RNA) where: Base-Base interactions energy: -608.867 where: short stacking energy: -253.552 Base-Backbone interact. energy: -1.020 local terms energy: -249.196213 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -68.165 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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -846.876476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.876476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.876476 (E_RNA) where: Base-Base interactions energy: -628.005 where: short stacking energy: -255.552 Base-Backbone interact. energy: 0.755 local terms energy: -219.627098 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -67.168 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -808.901727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.901727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.901727 (E_RNA) where: Base-Base interactions energy: -569.959 where: short stacking energy: -245.718 Base-Backbone interact. energy: -0.346 local terms energy: -238.596670 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -788.062161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.062161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.062161 (E_RNA) where: Base-Base interactions energy: -564.872 where: short stacking energy: -242.752 Base-Backbone interact. energy: -0.244 local terms energy: -222.946833 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -699.572500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.572500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.572500 (E_RNA) where: Base-Base interactions energy: -488.366 where: short stacking energy: -210.789 Base-Backbone interact. energy: -0.601 local terms energy: -210.605759 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -664.101000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.101000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.101000 (E_RNA) where: Base-Base interactions energy: -467.663 where: short stacking energy: -205.885 Base-Backbone interact. energy: -1.886 local terms energy: -194.551820 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -48.446 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -653.066305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.066305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.066305 (E_RNA) where: Base-Base interactions energy: -465.961 where: short stacking energy: -209.409 Base-Backbone interact. energy: -0.344 local terms energy: -186.760705 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -489.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.456381 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -155.019 Base-Backbone interact. energy: 0.110 local terms energy: -176.161025 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -510.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.046623 (E_RNA) where: Base-Base interactions energy: -354.516 where: short stacking energy: -161.479 Base-Backbone interact. energy: -1.197 local terms energy: -154.333632 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -33.521 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -888.122637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.122637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.122637 (E_RNA) where: Base-Base interactions energy: -632.734 where: short stacking energy: -272.026 Base-Backbone interact. energy: -2.730 local terms energy: -252.659251 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -72.049 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -855.491024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.491024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.491024 (E_RNA) where: Base-Base interactions energy: -617.295 where: short stacking energy: -255.980 Base-Backbone interact. energy: -3.199 local terms energy: -234.997244 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -846.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.419424 (E_RNA) where: Base-Base interactions energy: -608.837 where: short stacking energy: -253.117 Base-Backbone interact. energy: -1.080 local terms energy: -236.502740 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -800.728537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.728537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.728537 (E_RNA) where: Base-Base interactions energy: -565.468 where: short stacking energy: -243.267 Base-Backbone interact. energy: -1.471 local terms energy: -233.789642 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -66.937 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -769.829832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.829832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.829832 (E_RNA) where: Base-Base interactions energy: -548.225 where: short stacking energy: -235.123 Base-Backbone interact. energy: -0.292 local terms energy: -221.313010 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -732.428013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.428013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.428013 (E_RNA) where: Base-Base interactions energy: -511.315 where: short stacking energy: -224.533 Base-Backbone interact. energy: -0.909 local terms energy: -220.203529 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -665.556180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.556180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.556180 (E_RNA) where: Base-Base interactions energy: -483.700 where: short stacking energy: -194.729 Base-Backbone interact. energy: 2.370 local terms energy: -184.226061 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -656.926950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.926950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.926950 (E_RNA) where: Base-Base interactions energy: -448.437 where: short stacking energy: -195.819 Base-Backbone interact. energy: -0.134 local terms energy: -208.356065 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -483.390046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.390046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390046 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.929 local terms energy: -159.783474 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -444.857925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.857925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.857925 (E_RNA) where: Base-Base interactions energy: -296.190 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.861 local terms energy: -147.806228 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.493 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -870.804644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.804644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.804644 (E_RNA) where: Base-Base interactions energy: -619.614 where: short stacking energy: -252.862 Base-Backbone interact. energy: -1.478 local terms energy: -249.712579 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -852.982960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.982960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.982960 (E_RNA) where: Base-Base interactions energy: -620.545 where: short stacking energy: -255.151 Base-Backbone interact. energy: -0.424 local terms energy: -232.013903 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -839.289573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.289573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.289573 (E_RNA) where: Base-Base interactions energy: -598.642 where: short stacking energy: -245.900 Base-Backbone interact. energy: -0.302 local terms energy: -240.345550 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -810.035804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.035804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.035804 (E_RNA) where: Base-Base interactions energy: -563.637 where: short stacking energy: -255.827 Base-Backbone interact. energy: -0.005 local terms energy: -246.394064 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -775.433939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.433939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.433939 (E_RNA) where: Base-Base interactions energy: -565.361 where: short stacking energy: -231.593 Base-Backbone interact. energy: 3.561 local terms energy: -213.633571 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -60.605 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -740.795494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.795494 (E_RNA) where: Base-Base interactions energy: -520.498 where: short stacking energy: -227.571 Base-Backbone interact. energy: -1.028 local terms energy: -219.269553 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -678.157893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.157893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.157893 (E_RNA) where: Base-Base interactions energy: -473.110 where: short stacking energy: -201.474 Base-Backbone interact. energy: -0.435 local terms energy: -204.612659 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.477 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -610.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409743 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -171.793 Base-Backbone interact. energy: -1.360 local terms energy: -190.719538 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -484.209266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.209266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209266 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -145.211 Base-Backbone interact. energy: 2.595 local terms energy: -169.532653 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -27.629 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -481.230223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.230223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.230223 (E_RNA) where: Base-Base interactions energy: -305.154 where: short stacking energy: -150.412 Base-Backbone interact. energy: -1.364 local terms energy: -174.712395 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -877.391439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.391439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.391439 (E_RNA) where: Base-Base interactions energy: -614.339 where: short stacking energy: -259.783 Base-Backbone interact. energy: -0.873 local terms energy: -262.179455 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -868.392443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.392443 (E_RNA) where: Base-Base interactions energy: -615.746 where: short stacking energy: -265.155 Base-Backbone interact. energy: -1.401 local terms energy: -251.244637 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -820.530457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.530457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.530457 (E_RNA) where: Base-Base interactions energy: -573.654 where: short stacking energy: -256.912 Base-Backbone interact. energy: -0.320 local terms energy: -246.556034 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -829.917052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.917052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.917052 (E_RNA) where: Base-Base interactions energy: -603.413 where: short stacking energy: -245.376 Base-Backbone interact. energy: -2.222 local terms energy: -224.283036 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -65.087 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -778.978455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.978455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.978455 (E_RNA) where: Base-Base interactions energy: -576.236 where: short stacking energy: -236.681 Base-Backbone interact. energy: -1.062 local terms energy: -201.681198 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -704.700490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.700490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.700490 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -211.817 Base-Backbone interact. energy: -0.901 local terms energy: -216.858098 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -688.392711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.392711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.392711 (E_RNA) where: Base-Base interactions energy: -490.461 where: short stacking energy: -216.286 Base-Backbone interact. energy: -1.292 local terms energy: -196.639466 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -627.479917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.479917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.479917 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -194.979 Base-Backbone interact. energy: -0.308 local terms energy: -192.100535 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -482.562375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.562375 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.493 local terms energy: -167.083716 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -460.678873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678873 (E_RNA) where: Base-Base interactions energy: -298.801 where: short stacking energy: -133.667 Base-Backbone interact. energy: 4.113 local terms energy: -165.990671 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -883.047879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.047879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.047879 (E_RNA) where: Base-Base interactions energy: -633.446 where: short stacking energy: -276.333 Base-Backbone interact. energy: -1.272 local terms energy: -248.329963 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -832.132829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.132829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.132829 (E_RNA) where: Base-Base interactions energy: -583.626 where: short stacking energy: -268.468 Base-Backbone interact. energy: -0.283 local terms energy: -248.224130 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -850.251171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.251171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.251171 (E_RNA) where: Base-Base interactions energy: -623.915 where: short stacking energy: -259.488 Base-Backbone interact. energy: -1.340 local terms energy: -224.995758 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -815.732506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.732506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.732506 (E_RNA) where: Base-Base interactions energy: -602.403 where: short stacking energy: -252.000 Base-Backbone interact. energy: -0.872 local terms energy: -212.457473 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -786.983063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.983063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.983063 (E_RNA) where: Base-Base interactions energy: -550.803 where: short stacking energy: -232.848 Base-Backbone interact. energy: -1.849 local terms energy: -234.331016 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -707.017931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.017931 (E_RNA) where: Base-Base interactions energy: -497.556 where: short stacking energy: -213.632 Base-Backbone interact. energy: -1.484 local terms energy: -207.977837 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -697.736825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.736825 (E_RNA) where: Base-Base interactions energy: -510.173 where: short stacking energy: -221.882 Base-Backbone interact. energy: -2.096 local terms energy: -185.468341 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -640.700315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.700315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.700315 (E_RNA) where: Base-Base interactions energy: -449.667 where: short stacking energy: -193.315 Base-Backbone interact. energy: -0.215 local terms energy: -190.818373 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -45.870 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -509.602793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602793 (E_RNA) where: Base-Base interactions energy: -329.722 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.478 local terms energy: -179.402719 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -455.775132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.775132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.775132 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.002 local terms energy: -155.537373 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -862.712127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.712127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.712127 (E_RNA) where: Base-Base interactions energy: -589.576 where: short stacking energy: -270.382 Base-Backbone interact. energy: -0.080 local terms energy: -273.056446 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -80.876 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: 250 Temperature: 0.950000 Total energy: -876.694541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.694541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.694541 (E_RNA) where: Base-Base interactions energy: -612.831 where: short stacking energy: -279.469 Base-Backbone interact. energy: -1.737 local terms energy: -262.126267 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -76.066 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -857.981485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.981485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.981485 (E_RNA) where: Base-Base interactions energy: -620.266 where: short stacking energy: -255.496 Base-Backbone interact. energy: -1.314 local terms energy: -236.401777 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -62.236 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -817.095680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.095680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.095680 (E_RNA) where: Base-Base interactions energy: -582.602 where: short stacking energy: -233.389 Base-Backbone interact. energy: -0.783 local terms energy: -233.710685 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -780.690443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.690443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.690443 (E_RNA) where: Base-Base interactions energy: -548.140 where: short stacking energy: -237.604 Base-Backbone interact. energy: -0.896 local terms energy: -231.654218 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -710.414011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.414011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.414011 (E_RNA) where: Base-Base interactions energy: -487.672 where: short stacking energy: -215.092 Base-Backbone interact. energy: 3.138 local terms energy: -225.880459 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -55.382 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -655.032250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.032250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.032250 (E_RNA) where: Base-Base interactions energy: -465.382 where: short stacking energy: -179.583 Base-Backbone interact. energy: 0.364 local terms energy: -190.013619 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -673.551765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.551765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.551765 (E_RNA) where: Base-Base interactions energy: -470.657 where: short stacking energy: -196.910 Base-Backbone interact. energy: -0.258 local terms energy: -202.636482 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -527.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.606846 (E_RNA) where: Base-Base interactions energy: -340.658 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.764 local terms energy: -186.184386 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -472.020456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.020456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.020456 (E_RNA) where: Base-Base interactions energy: -327.249 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.678 local terms energy: -144.093833 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -861.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.605865 (E_RNA) where: Base-Base interactions energy: -596.514 where: short stacking energy: -277.703 Base-Backbone interact. energy: -0.048 local terms energy: -265.043275 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -80.572 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: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -877.340476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.340476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.340476 (E_RNA) where: Base-Base interactions energy: -630.621 where: short stacking energy: -263.658 Base-Backbone interact. energy: -0.720 local terms energy: -245.999134 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -842.893394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.893394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.893394 (E_RNA) where: Base-Base interactions energy: -590.822 where: short stacking energy: -249.002 Base-Backbone interact. energy: 0.822 local terms energy: -252.892733 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -789.311942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.311942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.311942 (E_RNA) where: Base-Base interactions energy: -552.828 where: short stacking energy: -239.071 Base-Backbone interact. energy: 0.714 local terms energy: -237.198061 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -786.617727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.617727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.617727 (E_RNA) where: Base-Base interactions energy: -563.861 where: short stacking energy: -230.111 Base-Backbone interact. energy: -1.400 local terms energy: -221.356678 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -716.030037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.030037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.030037 (E_RNA) where: Base-Base interactions energy: -499.715 where: short stacking energy: -212.251 Base-Backbone interact. energy: 0.277 local terms energy: -216.592417 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -656.304428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.304428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.304428 (E_RNA) where: Base-Base interactions energy: -460.322 where: short stacking energy: -208.813 Base-Backbone interact. energy: 0.358 local terms energy: -196.340091 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -569.668057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668057 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -179.296 Base-Backbone interact. energy: 0.482 local terms energy: -173.658933 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -33.732 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -527.572726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572726 (E_RNA) where: Base-Base interactions energy: -342.326 where: short stacking energy: -160.000 Base-Backbone interact. energy: -2.448 local terms energy: -182.798756 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -28.827 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -450.952946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.952946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.952946 (E_RNA) where: Base-Base interactions energy: -297.419 where: short stacking energy: -131.961 Base-Backbone interact. energy: 1.783 local terms energy: -155.316988 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -887.121809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.121809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.121809 (E_RNA) where: Base-Base interactions energy: -637.030 where: short stacking energy: -258.759 Base-Backbone interact. energy: -2.427 local terms energy: -247.664952 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -852.847938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.847938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.847938 (E_RNA) where: Base-Base interactions energy: -607.208 where: short stacking energy: -270.899 Base-Backbone interact. energy: -0.276 local terms energy: -245.364495 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -829.652046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.652046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.652046 (E_RNA) where: Base-Base interactions energy: -603.126 where: short stacking energy: -268.930 Base-Backbone interact. energy: -0.396 local terms energy: -226.130549 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -70.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -775.382199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.382199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.382199 (E_RNA) where: Base-Base interactions energy: -556.056 where: short stacking energy: -232.846 Base-Backbone interact. energy: -1.857 local terms energy: -217.469203 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -779.971984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.971984 (E_RNA) where: Base-Base interactions energy: -561.462 where: short stacking energy: -218.424 Base-Backbone interact. energy: -0.680 local terms energy: -217.830336 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -50.926 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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -700.737667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.737667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.737667 (E_RNA) where: Base-Base interactions energy: -488.146 where: short stacking energy: -216.904 Base-Backbone interact. energy: -0.848 local terms energy: -211.743667 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -668.591663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.591663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.591663 (E_RNA) where: Base-Base interactions energy: -459.293 where: short stacking energy: -187.356 Base-Backbone interact. energy: -1.851 local terms energy: -207.448229 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -576.809794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809794 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.463 local terms energy: -182.409074 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -520.946018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.946018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.946018 (E_RNA) where: Base-Base interactions energy: -326.888 where: short stacking energy: -154.837 Base-Backbone interact. energy: 0.234 local terms energy: -194.291704 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -459.728670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.728670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.728670 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.417 local terms energy: -157.557780 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -882.137070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.137070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.137070 (E_RNA) where: Base-Base interactions energy: -654.684 where: short stacking energy: -270.874 Base-Backbone interact. energy: -2.568 local terms energy: -224.885572 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -58.873 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -851.344121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.344121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.344121 (E_RNA) where: Base-Base interactions energy: -593.637 where: short stacking energy: -277.858 Base-Backbone interact. energy: -0.693 local terms energy: -257.013738 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -852.012717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.012717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.012717 (E_RNA) where: Base-Base interactions energy: -618.338 where: short stacking energy: -275.455 Base-Backbone interact. energy: -0.159 local terms energy: -233.515645 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -73.892 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -810.746902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.746902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.746902 (E_RNA) where: Base-Base interactions energy: -581.076 where: short stacking energy: -242.621 Base-Backbone interact. energy: -1.634 local terms energy: -228.037123 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -765.192664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.192664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.192664 (E_RNA) where: Base-Base interactions energy: -546.560 where: short stacking energy: -227.060 Base-Backbone interact. energy: -0.505 local terms energy: -218.128401 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -60.395 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: 253 Temperature: 1.150000 Total energy: -687.893551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.893551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.893551 (E_RNA) where: Base-Base interactions energy: -479.688 where: short stacking energy: -210.903 Base-Backbone interact. energy: -0.079 local terms energy: -208.126680 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -699.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.341500 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -201.120 Base-Backbone interact. energy: -1.088 local terms energy: -204.053727 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -50.435 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -539.948478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948478 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.757 local terms energy: -177.699001 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -540.508523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.508523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.508523 (E_RNA) where: Base-Base interactions energy: -366.048 where: short stacking energy: -162.033 Base-Backbone interact. energy: -1.673 local terms energy: -172.787522 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -484.743384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743384 (E_RNA) where: Base-Base interactions energy: -326.445 where: short stacking energy: -143.961 Base-Backbone interact. energy: -1.844 local terms energy: -156.454611 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -21.059 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -880.873660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.873660 (E_RNA) where: Base-Base interactions energy: -631.895 where: short stacking energy: -262.913 Base-Backbone interact. energy: -0.986 local terms energy: -247.992931 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -57.636 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: 254 Temperature: 0.950000 Total energy: -835.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.264475 (E_RNA) where: Base-Base interactions energy: -594.299 where: short stacking energy: -266.393 Base-Backbone interact. energy: -0.937 local terms energy: -240.028543 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -860.561417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.561417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.561417 (E_RNA) where: Base-Base interactions energy: -607.806 where: short stacking energy: -268.033 Base-Backbone interact. energy: -1.793 local terms energy: -250.962648 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -804.113860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.113860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.113860 (E_RNA) where: Base-Base interactions energy: -583.502 where: short stacking energy: -240.146 Base-Backbone interact. energy: 0.186 local terms energy: -220.798071 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -778.397488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.397488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.397488 (E_RNA) where: Base-Base interactions energy: -546.820 where: short stacking energy: -237.314 Base-Backbone interact. energy: -1.765 local terms energy: -229.812323 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -696.693597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.693597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.693597 (E_RNA) where: Base-Base interactions energy: -491.921 where: short stacking energy: -203.500 Base-Backbone interact. energy: -1.329 local terms energy: -203.443083 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -687.034107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.034107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.034107 (E_RNA) where: Base-Base interactions energy: -479.895 where: short stacking energy: -203.952 Base-Backbone interact. energy: -0.986 local terms energy: -206.152492 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -50.792 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -525.366155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366155 (E_RNA) where: Base-Base interactions energy: -343.373 where: short stacking energy: -152.818 Base-Backbone interact. energy: -1.704 local terms energy: -180.288868 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -519.001989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.001989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.001989 (E_RNA) where: Base-Base interactions energy: -354.619 where: short stacking energy: -156.781 Base-Backbone interact. energy: -1.286 local terms energy: -163.096875 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -502.672727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.672727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672727 (E_RNA) where: Base-Base interactions energy: -330.378 where: short stacking energy: -126.965 Base-Backbone interact. energy: -2.411 local terms energy: -169.883911 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -28.925 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -875.851603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.851603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.851603 (E_RNA) where: Base-Base interactions energy: -640.289 where: short stacking energy: -260.277 Base-Backbone interact. energy: 0.056 local terms energy: -235.618499 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -887.680227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.680227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.680227 (E_RNA) where: Base-Base interactions energy: -632.345 where: short stacking energy: -261.901 Base-Backbone interact. energy: -2.704 local terms energy: -252.630965 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -837.136800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.136800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.136800 (E_RNA) where: Base-Base interactions energy: -586.184 where: short stacking energy: -264.234 Base-Backbone interact. energy: -0.777 local terms energy: -250.175140 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -78.112 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -832.066751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.066751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.066751 (E_RNA) where: Base-Base interactions energy: -605.501 where: short stacking energy: -242.681 Base-Backbone interact. energy: 0.195 local terms energy: -226.761071 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -760.843427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.843427 (E_RNA) where: Base-Base interactions energy: -528.938 where: short stacking energy: -245.617 Base-Backbone interact. energy: -0.046 local terms energy: -231.859201 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -66.276 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -689.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.085885 (E_RNA) where: Base-Base interactions energy: -473.848 where: short stacking energy: -215.255 Base-Backbone interact. energy: -1.253 local terms energy: -213.985426 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -692.783135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.783135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.783135 (E_RNA) where: Base-Base interactions energy: -488.951 where: short stacking energy: -198.842 Base-Backbone interact. energy: -1.071 local terms energy: -202.761359 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -593.764221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764221 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -186.012 Base-Backbone interact. energy: 0.485 local terms energy: -181.878002 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -524.721996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.721996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.721996 (E_RNA) where: Base-Base interactions energy: -342.759 where: short stacking energy: -147.848 Base-Backbone interact. energy: -1.417 local terms energy: -180.545858 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -452.193573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193573 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.061 local terms energy: -162.820553 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -892.075033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.075033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.075033 (E_RNA) where: Base-Base interactions energy: -639.713 where: short stacking energy: -258.483 Base-Backbone interact. energy: -2.454 local terms energy: -249.908799 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -60.957 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: 256 Temperature: 0.950000 Total energy: -878.895350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.895350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.895350 (E_RNA) where: Base-Base interactions energy: -637.930 where: short stacking energy: -272.863 Base-Backbone interact. energy: -1.344 local terms energy: -239.621090 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -832.255780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.255780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.255780 (E_RNA) where: Base-Base interactions energy: -582.958 where: short stacking energy: -232.983 Base-Backbone interact. energy: -2.979 local terms energy: -246.318102 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -65.150 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -814.525399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.525399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.525399 (E_RNA) where: Base-Base interactions energy: -567.213 where: short stacking energy: -268.736 Base-Backbone interact. energy: 0.368 local terms energy: -247.680273 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -772.682359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.682359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.682359 (E_RNA) where: Base-Base interactions energy: -561.017 where: short stacking energy: -238.024 Base-Backbone interact. energy: -1.455 local terms energy: -210.210365 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -61.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -666.659944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.659944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.659944 (E_RNA) where: Base-Base interactions energy: -469.786 where: short stacking energy: -210.417 Base-Backbone interact. energy: -1.618 local terms energy: -195.255786 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -709.361755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.361755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.361755 (E_RNA) where: Base-Base interactions energy: -514.419 where: short stacking energy: -212.128 Base-Backbone interact. energy: 1.632 local terms energy: -196.575118 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -55.109 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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -595.651689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651689 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -175.661 Base-Backbone interact. energy: -1.686 local terms energy: -196.914561 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -485.848394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.848394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848394 (E_RNA) where: Base-Base interactions energy: -322.242 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.373 local terms energy: -163.233298 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -551.665913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665913 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.700 local terms energy: -180.341657 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -876.394207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.394207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.394207 (E_RNA) where: Base-Base interactions energy: -631.432 where: short stacking energy: -257.614 Base-Backbone interact. energy: -1.484 local terms energy: -243.478474 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -872.827699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.827699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.827699 (E_RNA) where: Base-Base interactions energy: -616.140 where: short stacking energy: -282.137 Base-Backbone interact. energy: -0.010 local terms energy: -256.677553 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -824.141586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.141586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.141586 (E_RNA) where: Base-Base interactions energy: -588.459 where: short stacking energy: -239.418 Base-Backbone interact. energy: 0.084 local terms energy: -235.765922 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -64.031 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -771.591331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.591331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.591331 (E_RNA) where: Base-Base interactions energy: -543.485 where: short stacking energy: -231.541 Base-Backbone interact. energy: -2.073 local terms energy: -226.032707 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -797.061465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.061465 (E_RNA) where: Base-Base interactions energy: -550.179 where: short stacking energy: -261.543 Base-Backbone interact. energy: 0.257 local terms energy: -247.139236 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -77.350 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -680.353398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.353398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.353398 (E_RNA) where: Base-Base interactions energy: -486.499 where: short stacking energy: -201.192 Base-Backbone interact. energy: 1.221 local terms energy: -195.075493 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -650.856418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.856418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.856418 (E_RNA) where: Base-Base interactions energy: -456.778 where: short stacking energy: -188.213 Base-Backbone interact. energy: 0.093 local terms energy: -194.171394 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -603.853179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.853179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853179 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -178.533 Base-Backbone interact. energy: -0.381 local terms energy: -201.870874 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -533.235222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.235222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.235222 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.458 local terms energy: -152.450534 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -475.307979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.307979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307979 (E_RNA) where: Base-Base interactions energy: -312.434 where: short stacking energy: -133.849 Base-Backbone interact. energy: 1.204 local terms energy: -164.077561 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -863.623453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.623453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.623453 (E_RNA) where: Base-Base interactions energy: -629.160 where: short stacking energy: -261.032 Base-Backbone interact. energy: -0.473 local terms energy: -233.990502 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -879.583905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.583905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.583905 (E_RNA) where: Base-Base interactions energy: -631.914 where: short stacking energy: -275.624 Base-Backbone interact. energy: 1.124 local terms energy: -248.793638 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -75.190 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -816.787808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.787808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.787808 (E_RNA) where: Base-Base interactions energy: -594.520 where: short stacking energy: -253.100 Base-Backbone interact. energy: -1.097 local terms energy: -221.170829 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -793.482448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.482448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.482448 (E_RNA) where: Base-Base interactions energy: -567.076 where: short stacking energy: -246.563 Base-Backbone interact. energy: -2.774 local terms energy: -223.632418 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -60.606 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: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -795.186779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.186779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.186779 (E_RNA) where: Base-Base interactions energy: -556.431 where: short stacking energy: -258.738 Base-Backbone interact. energy: -0.295 local terms energy: -238.460692 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -75.316 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -710.288496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.288496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.288496 (E_RNA) where: Base-Base interactions energy: -500.242 where: short stacking energy: -214.650 Base-Backbone interact. energy: -1.572 local terms energy: -208.474239 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.480 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -651.000085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.000085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.000085 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -205.865 Base-Backbone interact. energy: 1.168 local terms energy: -194.032229 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -644.033988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.033988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.033988 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -195.104 Base-Backbone interact. energy: 2.023 local terms energy: -197.163673 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -51.614 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -549.583460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.583460 (E_RNA) where: Base-Base interactions energy: -374.804 where: short stacking energy: -160.628 Base-Backbone interact. energy: -2.084 local terms energy: -172.695273 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -26.517 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: 258 Temperature: 1.350000 Total energy: -542.583110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583110 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -176.963 Base-Backbone interact. energy: -1.285 local terms energy: -169.055351 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -36.138 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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -862.971676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.971676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.971676 (E_RNA) where: Base-Base interactions energy: -614.636 where: short stacking energy: -252.713 Base-Backbone interact. energy: -0.618 local terms energy: -247.717840 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -870.816089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.816089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.816089 (E_RNA) where: Base-Base interactions energy: -615.088 where: short stacking energy: -265.146 Base-Backbone interact. energy: -0.913 local terms energy: -254.815066 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -74.602 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -816.271200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.271200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.271200 (E_RNA) where: Base-Base interactions energy: -579.828 where: short stacking energy: -242.475 Base-Backbone interact. energy: 0.790 local terms energy: -237.234069 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -64.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -793.772769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.772769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.772769 (E_RNA) where: Base-Base interactions energy: -577.047 where: short stacking energy: -244.362 Base-Backbone interact. energy: -1.128 local terms energy: -215.598523 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -66.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -781.860740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.860740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.860740 (E_RNA) where: Base-Base interactions energy: -553.761 where: short stacking energy: -249.459 Base-Backbone interact. energy: -0.061 local terms energy: -228.038112 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -70.552 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -709.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.832045 (E_RNA) where: Base-Base interactions energy: -510.352 where: short stacking energy: -232.460 Base-Backbone interact. energy: -0.984 local terms energy: -198.495783 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -56.328 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -653.014923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.014923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.014923 (E_RNA) where: Base-Base interactions energy: -466.485 where: short stacking energy: -197.810 Base-Backbone interact. energy: 0.337 local terms energy: -186.867224 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -608.619612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619612 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -194.162 Base-Backbone interact. energy: -0.811 local terms energy: -193.676583 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -42.927 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -535.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.989533 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -168.696 Base-Backbone interact. energy: 1.173 local terms energy: -149.975782 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -31.485 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -511.911567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.911567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911567 (E_RNA) where: Base-Base interactions energy: -345.517 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.501 local terms energy: -165.893000 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -907.904267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.904267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.904267 (E_RNA) where: Base-Base interactions energy: -660.014 where: short stacking energy: -280.369 Base-Backbone interact. energy: -1.110 local terms energy: -246.780263 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -78.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -866.409918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.409918 (E_RNA) where: Base-Base interactions energy: -618.705 where: short stacking energy: -255.333 Base-Backbone interact. energy: -1.356 local terms energy: -246.348441 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -807.646946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.646946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.646946 (E_RNA) where: Base-Base interactions energy: -563.918 where: short stacking energy: -241.117 Base-Backbone interact. energy: 0.036 local terms energy: -243.765388 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -807.841748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.841748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.841748 (E_RNA) where: Base-Base interactions energy: -580.798 where: short stacking energy: -228.672 Base-Backbone interact. energy: 0.570 local terms energy: -227.614394 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -58.100 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -791.910511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.910511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.910511 (E_RNA) where: Base-Base interactions energy: -562.698 where: short stacking energy: -266.594 Base-Backbone interact. energy: -0.426 local terms energy: -228.786115 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -722.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.753134 (E_RNA) where: Base-Base interactions energy: -515.349 where: short stacking energy: -225.021 Base-Backbone interact. energy: -0.284 local terms energy: -207.120521 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -58.015 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -662.208429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.208429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.208429 (E_RNA) where: Base-Base interactions energy: -461.886 where: short stacking energy: -202.366 Base-Backbone interact. energy: -0.701 local terms energy: -199.621036 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -53.033 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -583.739948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739948 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -180.472 Base-Backbone interact. energy: -2.170 local terms energy: -176.254079 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -508.446044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.446044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.446044 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.756 local terms energy: -170.164766 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -516.802054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.802054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.802054 (E_RNA) where: Base-Base interactions energy: -351.593 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.229 local terms energy: -164.980005 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -23.799 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -908.555463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.555463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.555463 (E_RNA) where: Base-Base interactions energy: -657.017 where: short stacking energy: -270.491 Base-Backbone interact. energy: 1.202 local terms energy: -252.740558 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -77.400 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: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -824.163816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.163816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.163816 (E_RNA) where: Base-Base interactions energy: -586.034 where: short stacking energy: -247.085 Base-Backbone interact. energy: -0.765 local terms energy: -237.365197 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -849.788227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.788227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.788227 (E_RNA) where: Base-Base interactions energy: -614.054 where: short stacking energy: -250.494 Base-Backbone interact. energy: -0.674 local terms energy: -235.059535 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -808.177012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.177012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.177012 (E_RNA) where: Base-Base interactions energy: -560.610 where: short stacking energy: -260.093 Base-Backbone interact. energy: -0.928 local terms energy: -246.639726 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -77.039 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -797.768310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.768310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.768310 (E_RNA) where: Base-Base interactions energy: -574.419 where: short stacking energy: -234.593 Base-Backbone interact. energy: -1.380 local terms energy: -221.969124 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -59.653 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -714.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.894528 (E_RNA) where: Base-Base interactions energy: -496.255 where: short stacking energy: -222.451 Base-Backbone interact. energy: -0.241 local terms energy: -218.398594 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -54.261 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: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -676.527384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.527384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.527384 (E_RNA) where: Base-Base interactions energy: -462.573 where: short stacking energy: -201.284 Base-Backbone interact. energy: -0.642 local terms energy: -213.312555 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -50.885 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -595.877094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.877094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877094 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -176.563 Base-Backbone interact. energy: -1.052 local terms energy: -204.720600 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -518.401319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.401319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401319 (E_RNA) where: Base-Base interactions energy: -362.324 where: short stacking energy: -165.649 Base-Backbone interact. energy: 0.307 local terms energy: -156.384830 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -533.625585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625585 (E_RNA) where: Base-Base interactions energy: -363.051 where: short stacking energy: -159.357 Base-Backbone interact. energy: 1.142 local terms energy: -171.716437 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -909.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.599888 (E_RNA) where: Base-Base interactions energy: -651.638 where: short stacking energy: -275.123 Base-Backbone interact. energy: -2.111 local terms energy: -255.850183 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -75.937 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: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -835.941805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.941805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.941805 (E_RNA) where: Base-Base interactions energy: -592.613 where: short stacking energy: -246.276 Base-Backbone interact. energy: -1.707 local terms energy: -241.622726 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -69.359 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: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -851.282443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.282443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.282443 (E_RNA) where: Base-Base interactions energy: -622.510 where: short stacking energy: -243.464 Base-Backbone interact. energy: -1.593 local terms energy: -227.179868 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -787.591283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.591283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.591283 (E_RNA) where: Base-Base interactions energy: -549.774 where: short stacking energy: -250.582 Base-Backbone interact. energy: -1.249 local terms energy: -236.567912 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -813.170068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.170068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.170068 (E_RNA) where: Base-Base interactions energy: -581.769 where: short stacking energy: -234.752 Base-Backbone interact. energy: 2.601 local terms energy: -234.002016 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -706.069437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.069437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.069437 (E_RNA) where: Base-Base interactions energy: -494.112 where: short stacking energy: -201.690 Base-Backbone interact. energy: -1.379 local terms energy: -210.578795 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -628.402332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.402332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.402332 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -188.108 Base-Backbone interact. energy: -0.933 local terms energy: -193.646467 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -541.155144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155144 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -169.588 Base-Backbone interact. energy: 0.669 local terms energy: -186.838126 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -576.075052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075052 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.959 local terms energy: -176.406999 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -450.596367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.596367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.596367 (E_RNA) where: Base-Base interactions energy: -292.705 where: short stacking energy: -143.787 Base-Backbone interact. energy: 0.278 local terms energy: -158.169637 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -905.879057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.879057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.879057 (E_RNA) where: Base-Base interactions energy: -646.833 where: short stacking energy: -267.968 Base-Backbone interact. energy: -0.723 local terms energy: -258.323046 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -879.541991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.541991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.541991 (E_RNA) where: Base-Base interactions energy: -632.645 where: short stacking energy: -252.466 Base-Backbone interact. energy: -0.930 local terms energy: -245.967423 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -813.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.848669 (E_RNA) where: Base-Base interactions energy: -567.046 where: short stacking energy: -239.249 Base-Backbone interact. energy: -1.071 local terms energy: -245.731295 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -802.360212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.360212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.360212 (E_RNA) where: Base-Base interactions energy: -571.066 where: short stacking energy: -242.319 Base-Backbone interact. energy: -0.970 local terms energy: -230.324004 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -56.839 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -774.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.070724 (E_RNA) where: Base-Base interactions energy: -540.482 where: short stacking energy: -238.966 Base-Backbone interact. energy: -1.345 local terms energy: -232.243566 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -72.975 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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -706.309597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.309597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.309597 (E_RNA) where: Base-Base interactions energy: -517.140 where: short stacking energy: -216.411 Base-Backbone interact. energy: -0.088 local terms energy: -189.081912 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -639.583474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.583474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.583474 (E_RNA) where: Base-Base interactions energy: -449.784 where: short stacking energy: -197.652 Base-Backbone interact. energy: -1.523 local terms energy: -188.276806 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -579.383069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383069 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -179.379 Base-Backbone interact. energy: 2.544 local terms energy: -188.540793 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -555.528954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528954 (E_RNA) where: Base-Base interactions energy: -362.143 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.728 local terms energy: -192.658333 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -474.118883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.118883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.118883 (E_RNA) where: Base-Base interactions energy: -312.418 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.377 local terms energy: -161.324388 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -912.233236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.233236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.233236 (E_RNA) where: Base-Base interactions energy: -647.345 where: short stacking energy: -277.055 Base-Backbone interact. energy: -0.727 local terms energy: -264.161295 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -77.155 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -883.706993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.706993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.706993 (E_RNA) where: Base-Base interactions energy: -641.036 where: short stacking energy: -260.157 Base-Backbone interact. energy: 0.773 local terms energy: -243.444104 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -804.255204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.255204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.255204 (E_RNA) where: Base-Base interactions energy: -583.940 where: short stacking energy: -227.393 Base-Backbone interact. energy: -0.999 local terms energy: -219.316238 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -797.069233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.069233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.069233 (E_RNA) where: Base-Base interactions energy: -562.242 where: short stacking energy: -233.510 Base-Backbone interact. energy: -1.352 local terms energy: -233.475397 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -65.630 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -788.874449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.874449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.874449 (E_RNA) where: Base-Base interactions energy: -549.512 where: short stacking energy: -266.740 Base-Backbone interact. energy: -0.639 local terms energy: -238.723894 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -73.545 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -713.139989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.139989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.139989 (E_RNA) where: Base-Base interactions energy: -498.580 where: short stacking energy: -214.042 Base-Backbone interact. energy: -0.301 local terms energy: -214.259205 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -601.296019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.296019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.296019 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.957 local terms energy: -190.602423 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -636.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.915446 (E_RNA) where: Base-Base interactions energy: -448.627 where: short stacking energy: -201.466 Base-Backbone interact. energy: 0.974 local terms energy: -189.262353 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -55.057 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: 264 Temperature: 1.300000 Total energy: -576.208055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208055 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -181.830 Base-Backbone interact. energy: -1.026 local terms energy: -185.262337 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -41.997 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -457.002785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.002785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.002785 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.227 local terms energy: -167.464134 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -21.881 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -905.104662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.104662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.104662 (E_RNA) where: Base-Base interactions energy: -644.241 where: short stacking energy: -272.222 Base-Backbone interact. energy: -1.472 local terms energy: -259.391669 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -73.796 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -878.980807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.980807 (E_RNA) where: Base-Base interactions energy: -630.686 where: short stacking energy: -246.002 Base-Backbone interact. energy: -2.809 local terms energy: -245.486047 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -809.196074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.196074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.196074 (E_RNA) where: Base-Base interactions energy: -582.302 where: short stacking energy: -233.612 Base-Backbone interact. energy: -2.626 local terms energy: -224.268468 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -797.371005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.371005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.371005 (E_RNA) where: Base-Base interactions energy: -549.894 where: short stacking energy: -260.686 Base-Backbone interact. energy: -0.803 local terms energy: -246.673526 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -785.023296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.023296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.023296 (E_RNA) where: Base-Base interactions energy: -552.568 where: short stacking energy: -234.169 Base-Backbone interact. energy: -0.992 local terms energy: -231.462920 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -66.822 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -683.840073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.840073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.840073 (E_RNA) where: Base-Base interactions energy: -485.825 where: short stacking energy: -221.677 Base-Backbone interact. energy: -0.463 local terms energy: -197.552313 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -595.911097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911097 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -182.794 Base-Backbone interact. energy: -1.445 local terms energy: -198.764028 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -48.496 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -653.960354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.960354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.960354 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -215.307 Base-Backbone interact. energy: -0.898 local terms energy: -185.900745 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -584.321740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321740 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.434 local terms energy: -192.976312 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -42.343 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -468.223455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.223455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.223455 (E_RNA) where: Base-Base interactions energy: -311.966 where: short stacking energy: -133.033 Base-Backbone interact. energy: 0.751 local terms energy: -157.008531 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -886.491780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.491780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.491780 (E_RNA) where: Base-Base interactions energy: -640.768 where: short stacking energy: -247.232 Base-Backbone interact. energy: -0.207 local terms energy: -245.516336 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -64.993 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: 266 Temperature: 0.950000 Total energy: -873.003318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.003318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.003318 (E_RNA) where: Base-Base interactions energy: -642.433 where: short stacking energy: -264.920 Base-Backbone interact. energy: -0.619 local terms energy: -229.951463 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -71.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -806.669552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.669552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.669552 (E_RNA) where: Base-Base interactions energy: -567.852 where: short stacking energy: -257.132 Base-Backbone interact. energy: -1.091 local terms energy: -237.726877 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -76.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -800.235768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.235768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.235768 (E_RNA) where: Base-Base interactions energy: -580.987 where: short stacking energy: -237.178 Base-Backbone interact. energy: 0.342 local terms energy: -219.590183 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -772.265428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.265428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.265428 (E_RNA) where: Base-Base interactions energy: -556.891 where: short stacking energy: -233.698 Base-Backbone interact. energy: -0.945 local terms energy: -214.429479 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -711.160995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.160995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.160995 (E_RNA) where: Base-Base interactions energy: -513.133 where: short stacking energy: -210.844 Base-Backbone interact. energy: -2.505 local terms energy: -195.522428 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -661.119271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.119271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.119271 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -198.615 Base-Backbone interact. energy: -0.524 local terms energy: -215.035576 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -54.122 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -575.389078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389078 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -190.653 Base-Backbone interact. energy: -0.835 local terms energy: -182.948821 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -567.263858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263858 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -166.479 Base-Backbone interact. energy: 3.060 local terms energy: -180.090185 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -496.644531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.644531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.644531 (E_RNA) where: Base-Base interactions energy: -359.612 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.894 local terms energy: -135.138604 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -874.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.269418 (E_RNA) where: Base-Base interactions energy: -642.884 where: short stacking energy: -256.962 Base-Backbone interact. energy: -1.930 local terms energy: -229.455167 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -60.419 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -867.926178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.926178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.926178 (E_RNA) where: Base-Base interactions energy: -608.117 where: short stacking energy: -260.646 Base-Backbone interact. energy: -0.875 local terms energy: -258.934921 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -76.377 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: 267 Temperature: 1.000000 Total energy: -827.344577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.344577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.344577 (E_RNA) where: Base-Base interactions energy: -577.582 where: short stacking energy: -250.712 Base-Backbone interact. energy: -0.833 local terms energy: -248.929840 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -801.811089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.811089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.811089 (E_RNA) where: Base-Base interactions energy: -565.212 where: short stacking energy: -234.294 Base-Backbone interact. energy: -1.908 local terms energy: -234.691487 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -796.488067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.488067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.488067 (E_RNA) where: Base-Base interactions energy: -586.517 where: short stacking energy: -242.630 Base-Backbone interact. energy: -0.840 local terms energy: -209.131351 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -696.250045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.250045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.250045 (E_RNA) where: Base-Base interactions energy: -479.734 where: short stacking energy: -195.562 Base-Backbone interact. energy: -1.636 local terms energy: -214.879857 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -657.224183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.224183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.224183 (E_RNA) where: Base-Base interactions energy: -454.347 where: short stacking energy: -199.076 Base-Backbone interact. energy: 0.090 local terms energy: -202.967847 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -617.785732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.785732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.785732 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -188.802 Base-Backbone interact. energy: -0.677 local terms energy: -192.311162 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -569.130041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130041 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.900 local terms energy: -175.577479 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -459.188484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.188484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.188484 (E_RNA) where: Base-Base interactions energy: -317.173 where: short stacking energy: -134.875 Base-Backbone interact. energy: -1.432 local terms energy: -140.583645 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -20.240 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: 268 Temperature: 0.900000 Total energy: -894.329157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.329157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.329157 (E_RNA) where: Base-Base interactions energy: -620.470 where: short stacking energy: -261.802 Base-Backbone interact. energy: -2.043 local terms energy: -271.815815 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -83.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -891.305555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.305555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.305555 (E_RNA) where: Base-Base interactions energy: -640.006 where: short stacking energy: -248.072 Base-Backbone interact. energy: -1.077 local terms energy: -250.221871 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -60.563 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -801.025343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.025343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.025343 (E_RNA) where: Base-Base interactions energy: -570.056 where: short stacking energy: -238.235 Base-Backbone interact. energy: -1.706 local terms energy: -229.263561 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -812.698527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.698527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.698527 (E_RNA) where: Base-Base interactions energy: -560.907 where: short stacking energy: -261.049 Base-Backbone interact. energy: -0.594 local terms energy: -251.198147 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -80.284 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -773.076992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.076992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.076992 (E_RNA) where: Base-Base interactions energy: -557.676 where: short stacking energy: -219.033 Base-Backbone interact. energy: -1.747 local terms energy: -213.654002 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -684.791592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.791592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.791592 (E_RNA) where: Base-Base interactions energy: -467.674 where: short stacking energy: -202.147 Base-Backbone interact. energy: -0.641 local terms energy: -216.476321 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -668.359987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.359987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.359987 (E_RNA) where: Base-Base interactions energy: -458.736 where: short stacking energy: -205.368 Base-Backbone interact. energy: -1.303 local terms energy: -208.321682 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -633.459594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.459594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.459594 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -182.558 Base-Backbone interact. energy: -1.338 local terms energy: -197.022567 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -598.503461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503461 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -195.970 Base-Backbone interact. energy: -1.639 local terms energy: -181.478768 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -492.456392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.456392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.456392 (E_RNA) where: Base-Base interactions energy: -331.775 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.009 local terms energy: -160.690079 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -32.307 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: 269 Temperature: 0.900000 Total energy: -892.414549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.414549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.414549 (E_RNA) where: Base-Base interactions energy: -638.360 where: short stacking energy: -270.076 Base-Backbone interact. energy: -0.802 local terms energy: -253.252661 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -82.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -875.290947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.290947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.290947 (E_RNA) where: Base-Base interactions energy: -626.632 where: short stacking energy: -253.479 Base-Backbone interact. energy: -1.500 local terms energy: -247.159235 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -803.144039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.144039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.144039 (E_RNA) where: Base-Base interactions energy: -554.871 where: short stacking energy: -242.744 Base-Backbone interact. energy: -1.314 local terms energy: -246.958487 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -67.775 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -821.655516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.655516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.655516 (E_RNA) where: Base-Base interactions energy: -579.956 where: short stacking energy: -267.911 Base-Backbone interact. energy: -0.878 local terms energy: -240.822131 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -75.687 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -791.736832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.736832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.736832 (E_RNA) where: Base-Base interactions energy: -572.604 where: short stacking energy: -244.151 Base-Backbone interact. energy: -0.799 local terms energy: -218.333796 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -705.844616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.844616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.844616 (E_RNA) where: Base-Base interactions energy: -491.310 where: short stacking energy: -207.541 Base-Backbone interact. energy: -0.500 local terms energy: -214.033839 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -647.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.360520 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -189.008 Base-Backbone interact. energy: -1.956 local terms energy: -204.725242 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -626.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.283223 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -193.748 Base-Backbone interact. energy: -0.470 local terms energy: -189.323621 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -552.303069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.303069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303069 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.815 local terms energy: -180.285547 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -475.838037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.838037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.838037 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -130.708 Base-Backbone interact. energy: -1.123 local terms energy: -130.571102 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -25.104 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -899.725717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.725717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.725717 (E_RNA) where: Base-Base interactions energy: -638.746 where: short stacking energy: -280.269 Base-Backbone interact. energy: -0.774 local terms energy: -260.205671 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -81.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -881.562317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.562317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.562317 (E_RNA) where: Base-Base interactions energy: -638.260 where: short stacking energy: -250.501 Base-Backbone interact. energy: -1.904 local terms energy: -241.399079 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -66.476 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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -809.648766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.648766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.648766 (E_RNA) where: Base-Base interactions energy: -562.332 where: short stacking energy: -259.409 Base-Backbone interact. energy: -1.442 local terms energy: -245.874344 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -73.233 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -794.930687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.930687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.930687 (E_RNA) where: Base-Base interactions energy: -560.375 where: short stacking energy: -248.995 Base-Backbone interact. energy: 0.602 local terms energy: -235.158107 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -797.548767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.548767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.548767 (E_RNA) where: Base-Base interactions energy: -570.931 where: short stacking energy: -238.900 Base-Backbone interact. energy: -0.749 local terms energy: -225.868122 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -63.746 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -716.964213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.964213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.964213 (E_RNA) where: Base-Base interactions energy: -500.227 where: short stacking energy: -213.691 Base-Backbone interact. energy: -1.407 local terms energy: -215.329547 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -48.384 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: 270 Temperature: 1.200000 Total energy: -646.082827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.082827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.082827 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -192.707 Base-Backbone interact. energy: -1.311 local terms energy: -199.570356 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -45.078 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -609.139583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139583 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -187.755 Base-Backbone interact. energy: -1.053 local terms energy: -170.150616 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -511.739975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.739975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.739975 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.028 local terms energy: -165.393812 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -529.239175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.239175 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.623 local terms energy: -176.016207 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -890.725260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.725260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.725260 (E_RNA) where: Base-Base interactions energy: -623.432 where: short stacking energy: -272.809 Base-Backbone interact. energy: -0.302 local terms energy: -266.990909 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -74.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -876.496340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.496340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.496340 (E_RNA) where: Base-Base interactions energy: -635.577 where: short stacking energy: -258.123 Base-Backbone interact. energy: -1.703 local terms energy: -239.216528 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -806.337183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.337183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.337183 (E_RNA) where: Base-Base interactions energy: -565.248 where: short stacking energy: -235.153 Base-Backbone interact. energy: -0.464 local terms energy: -240.625557 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -71.777 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: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -826.401805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.401805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.401805 (E_RNA) where: Base-Base interactions energy: -607.582 where: short stacking energy: -244.688 Base-Backbone interact. energy: -0.827 local terms energy: -217.992669 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -780.285889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.285889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.285889 (E_RNA) where: Base-Base interactions energy: -545.074 where: short stacking energy: -238.504 Base-Backbone interact. energy: -3.363 local terms energy: -231.848681 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -64.660 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -714.349213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.349213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.349213 (E_RNA) where: Base-Base interactions energy: -512.415 where: short stacking energy: -220.698 Base-Backbone interact. energy: -1.352 local terms energy: -200.582501 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -55.463 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -646.934272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.934272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.934272 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -206.738 Base-Backbone interact. energy: 2.393 local terms energy: -186.744899 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.633 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -586.014625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014625 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.095 local terms energy: -185.809754 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -514.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.524182 (E_RNA) where: Base-Base interactions energy: -362.547 where: short stacking energy: -164.265 Base-Backbone interact. energy: 0.599 local terms energy: -152.576872 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -35.313 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -539.143142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.143142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.143142 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.522 local terms energy: -151.132804 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -33.592 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -888.547013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.547013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.547013 (E_RNA) where: Base-Base interactions energy: -641.085 where: short stacking energy: -252.958 Base-Backbone interact. energy: -0.047 local terms energy: -247.415161 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -875.481323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.481323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.481323 (E_RNA) where: Base-Base interactions energy: -612.781 where: short stacking energy: -265.644 Base-Backbone interact. energy: -3.173 local terms energy: -259.527738 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -76.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -851.244636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.244636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.244636 (E_RNA) where: Base-Base interactions energy: -621.229 where: short stacking energy: -254.070 Base-Backbone interact. energy: -2.289 local terms energy: -227.726480 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -806.962038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.962038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.962038 (E_RNA) where: Base-Base interactions energy: -579.525 where: short stacking energy: -261.938 Base-Backbone interact. energy: -0.915 local terms energy: -226.521686 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -761.806727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.806727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.806727 (E_RNA) where: Base-Base interactions energy: -545.504 where: short stacking energy: -235.561 Base-Backbone interact. energy: -0.749 local terms energy: -215.553798 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -741.699697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.699697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.699697 (E_RNA) where: Base-Base interactions energy: -518.380 where: short stacking energy: -210.831 Base-Backbone interact. energy: -0.474 local terms energy: -222.845905 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -57.837 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -603.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661653 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -183.743 Base-Backbone interact. energy: -0.440 local terms energy: -193.053289 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -46.720 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -625.997388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.997388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.997388 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -186.931 Base-Backbone interact. energy: 3.256 local terms energy: -194.997776 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -534.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.423096 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -184.302 Base-Backbone interact. energy: -1.842 local terms energy: -172.562028 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -503.634272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634272 (E_RNA) where: Base-Base interactions energy: -339.751 where: short stacking energy: -147.287 Base-Backbone interact. energy: 1.422 local terms energy: -165.304962 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -24.560 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -893.339208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.339208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.339208 (E_RNA) where: Base-Base interactions energy: -644.033 where: short stacking energy: -249.661 Base-Backbone interact. energy: 0.148 local terms energy: -249.454915 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -71.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -874.491175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.491175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.491175 (E_RNA) where: Base-Base interactions energy: -627.273 where: short stacking energy: -267.494 Base-Backbone interact. energy: -1.301 local terms energy: -245.916482 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -833.941344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.941344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.941344 (E_RNA) where: Base-Base interactions energy: -594.055 where: short stacking energy: -253.484 Base-Backbone interact. energy: 0.457 local terms energy: -240.342866 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -791.975619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.975619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.975619 (E_RNA) where: Base-Base interactions energy: -538.950 where: short stacking energy: -234.501 Base-Backbone interact. energy: -0.753 local terms energy: -252.272505 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -764.360516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.360516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.360516 (E_RNA) where: Base-Base interactions energy: -548.645 where: short stacking energy: -231.833 Base-Backbone interact. energy: -0.129 local terms energy: -215.586351 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -726.679181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.679181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.679181 (E_RNA) where: Base-Base interactions energy: -530.514 where: short stacking energy: -226.051 Base-Backbone interact. energy: 0.086 local terms energy: -196.251752 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -631.810925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.810925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.810925 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -187.690 Base-Backbone interact. energy: -0.532 local terms energy: -206.038479 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -48.419 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -545.970173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970173 (E_RNA) where: Base-Base interactions energy: -366.145 where: short stacking energy: -172.994 Base-Backbone interact. energy: -3.437 local terms energy: -176.388771 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -596.095667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095667 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -191.374 Base-Backbone interact. energy: -1.094 local terms energy: -168.822646 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -468.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.567847 (E_RNA) where: Base-Base interactions energy: -320.114 where: short stacking energy: -151.141 Base-Backbone interact. energy: -1.445 local terms energy: -147.008929 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -889.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.251004 (E_RNA) where: Base-Base interactions energy: -624.732 where: short stacking energy: -260.614 Base-Backbone interact. energy: -0.454 local terms energy: -264.065014 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -896.782689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.782689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.782689 (E_RNA) where: Base-Base interactions energy: -655.217 where: short stacking energy: -265.622 Base-Backbone interact. energy: -1.950 local terms energy: -239.615061 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -827.471362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.471362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.471362 (E_RNA) where: Base-Base interactions energy: -599.005 where: short stacking energy: -245.441 Base-Backbone interact. energy: -2.208 local terms energy: -226.258411 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -61.122 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: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -795.201381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.201381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.201381 (E_RNA) where: Base-Base interactions energy: -548.112 where: short stacking energy: -262.474 Base-Backbone interact. energy: -0.004 local terms energy: -247.085366 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -75.480 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -794.373871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.373871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.373871 (E_RNA) where: Base-Base interactions energy: -564.561 where: short stacking energy: -241.572 Base-Backbone interact. energy: -0.056 local terms energy: -229.757470 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -71.955 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -690.088853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.088853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.088853 (E_RNA) where: Base-Base interactions energy: -475.476 where: short stacking energy: -216.173 Base-Backbone interact. energy: -0.421 local terms energy: -214.192613 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -52.331 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -611.084561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.084561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084561 (E_RNA) where: Base-Base interactions energy: -401.471 where: short stacking energy: -177.408 Base-Backbone interact. energy: 0.316 local terms energy: -209.929813 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -564.867694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.867694 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.988 local terms energy: -163.065513 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -29.520 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -613.496391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.496391 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -190.290 Base-Backbone interact. energy: 1.595 local terms energy: -188.540317 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -521.861171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.861171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861171 (E_RNA) where: Base-Base interactions energy: -352.020 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.412 local terms energy: -169.429253 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -37.030 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: 275 Temperature: 0.900000 Total energy: -875.939972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.939972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.939972 (E_RNA) where: Base-Base interactions energy: -604.967 where: short stacking energy: -270.522 Base-Backbone interact. energy: -0.327 local terms energy: -270.646157 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -79.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -885.554728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.554728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.554728 (E_RNA) where: Base-Base interactions energy: -656.359 where: short stacking energy: -265.292 Base-Backbone interact. energy: -0.071 local terms energy: -229.125209 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -64.759 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -837.182738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.182738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.182738 (E_RNA) where: Base-Base interactions energy: -591.612 where: short stacking energy: -248.849 Base-Backbone interact. energy: 1.274 local terms energy: -246.844214 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -798.416940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.416940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.416940 (E_RNA) where: Base-Base interactions energy: -567.987 where: short stacking energy: -251.200 Base-Backbone interact. energy: -0.401 local terms energy: -230.029535 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -766.047699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.047699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.047699 (E_RNA) where: Base-Base interactions energy: -516.503 where: short stacking energy: -249.572 Base-Backbone interact. energy: -0.363 local terms energy: -249.181266 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -75.757 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -677.513262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.513262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.513262 (E_RNA) where: Base-Base interactions energy: -489.247 where: short stacking energy: -203.907 Base-Backbone interact. energy: -0.323 local terms energy: -187.942312 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -49.132 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -597.793472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793472 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.661 local terms energy: -208.807172 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -620.628234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.628234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.628234 (E_RNA) where: Base-Base interactions energy: -453.033 where: short stacking energy: -201.634 Base-Backbone interact. energy: -1.460 local terms energy: -166.135755 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -526.360396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.360396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360396 (E_RNA) where: Base-Base interactions energy: -347.877 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.495 local terms energy: -177.988556 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -33.321 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -502.947956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.947956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.947956 (E_RNA) where: Base-Base interactions energy: -338.261 where: short stacking energy: -150.866 Base-Backbone interact. energy: -1.257 local terms energy: -163.430251 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -889.329407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.329407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.329407 (E_RNA) where: Base-Base interactions energy: -642.887 where: short stacking energy: -257.286 Base-Backbone interact. energy: -1.463 local terms energy: -244.979487 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -869.020782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.020782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.020782 (E_RNA) where: Base-Base interactions energy: -620.384 where: short stacking energy: -272.367 Base-Backbone interact. energy: -0.632 local terms energy: -248.004818 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -76.285 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -829.204436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.204436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.204436 (E_RNA) where: Base-Base interactions energy: -595.286 where: short stacking energy: -247.440 Base-Backbone interact. energy: 1.858 local terms energy: -235.776557 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -63.131 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -788.740588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.740588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.740588 (E_RNA) where: Base-Base interactions energy: -566.508 where: short stacking energy: -234.374 Base-Backbone interact. energy: 3.076 local terms energy: -225.308658 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -773.130444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.130444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.130444 (E_RNA) where: Base-Base interactions energy: -543.351 where: short stacking energy: -251.770 Base-Backbone interact. energy: -0.082 local terms energy: -229.698256 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -686.607615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.607615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.607615 (E_RNA) where: Base-Base interactions energy: -477.009 where: short stacking energy: -199.720 Base-Backbone interact. energy: -2.146 local terms energy: -207.452335 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -619.441353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.441353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.441353 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -182.861 Base-Backbone interact. energy: -1.761 local terms energy: -190.730874 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -36.343 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -585.778372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778372 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.637 local terms energy: -191.114131 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -531.749024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.749024 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -160.317 Base-Backbone interact. energy: -1.475 local terms energy: -169.840356 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -485.504479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.504479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504479 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.985 local terms energy: -157.666336 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -888.283358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.283358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.283358 (E_RNA) where: Base-Base interactions energy: -627.038 where: short stacking energy: -256.617 Base-Backbone interact. energy: -2.663 local terms energy: -258.581620 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -73.287 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -850.866049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.866049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.866049 (E_RNA) where: Base-Base interactions energy: -609.921 where: short stacking energy: -268.908 Base-Backbone interact. energy: -0.180 local terms energy: -240.765322 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -70.930 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -819.071117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.071117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.071117 (E_RNA) where: Base-Base interactions energy: -574.401 where: short stacking energy: -237.490 Base-Backbone interact. energy: -2.504 local terms energy: -242.166598 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -800.755311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.755311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.755311 (E_RNA) where: Base-Base interactions energy: -576.002 where: short stacking energy: -231.343 Base-Backbone interact. energy: 0.533 local terms energy: -225.286439 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -788.149406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.149406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.149406 (E_RNA) where: Base-Base interactions energy: -560.741 where: short stacking energy: -250.250 Base-Backbone interact. energy: -1.028 local terms energy: -226.379625 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -73.361 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: 277 Temperature: 1.150000 Total energy: -692.721878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.721878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.721878 (E_RNA) where: Base-Base interactions energy: -465.452 where: short stacking energy: -195.220 Base-Backbone interact. energy: -0.506 local terms energy: -226.764096 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -637.913242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.913242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.913242 (E_RNA) where: Base-Base interactions energy: -452.414 where: short stacking energy: -200.663 Base-Backbone interact. energy: -0.194 local terms energy: -185.305343 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -38.086 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -585.942925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942925 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -176.996 Base-Backbone interact. energy: -1.402 local terms energy: -184.654704 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -511.175715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.175715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175715 (E_RNA) where: Base-Base interactions energy: -334.936 where: short stacking energy: -161.155 Base-Backbone interact. energy: -1.350 local terms energy: -174.889648 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -485.795066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.795066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.795066 (E_RNA) where: Base-Base interactions energy: -324.710 where: short stacking energy: -152.502 Base-Backbone interact. energy: 0.908 local terms energy: -161.992371 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -894.551369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.551369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.551369 (E_RNA) where: Base-Base interactions energy: -639.274 where: short stacking energy: -262.776 Base-Backbone interact. energy: -2.314 local terms energy: -252.963233 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -67.396 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -874.871338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.871338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.871338 (E_RNA) where: Base-Base interactions energy: -618.864 where: short stacking energy: -258.064 Base-Backbone interact. energy: -1.187 local terms energy: -254.820328 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -74.279 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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -819.089257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.089257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.089257 (E_RNA) where: Base-Base interactions energy: -571.963 where: short stacking energy: -252.630 Base-Backbone interact. energy: -1.645 local terms energy: -245.481363 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -68.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -812.746044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.746044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.746044 (E_RNA) where: Base-Base interactions energy: -589.494 where: short stacking energy: -235.025 Base-Backbone interact. energy: -1.025 local terms energy: -222.227337 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -61.205 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -792.488114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.488114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.488114 (E_RNA) where: Base-Base interactions energy: -554.001 where: short stacking energy: -245.596 Base-Backbone interact. energy: -1.386 local terms energy: -237.100618 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -72.054 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -659.319220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.319220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.319220 (E_RNA) where: Base-Base interactions energy: -457.892 where: short stacking energy: -193.525 Base-Backbone interact. energy: -0.396 local terms energy: -201.031480 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -627.926533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.926533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.926533 (E_RNA) where: Base-Base interactions energy: -444.564 where: short stacking energy: -190.203 Base-Backbone interact. energy: 0.163 local terms energy: -183.525888 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -580.709996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709996 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.203 local terms energy: -180.371384 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -506.446770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.446770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.446770 (E_RNA) where: Base-Base interactions energy: -332.450 where: short stacking energy: -153.241 Base-Backbone interact. energy: 0.657 local terms energy: -174.653950 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -27.753 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -501.001070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.001070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.001070 (E_RNA) where: Base-Base interactions energy: -339.598 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.442 local terms energy: -160.960779 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -892.125167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.125167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.125167 (E_RNA) where: Base-Base interactions energy: -639.059 where: short stacking energy: -251.602 Base-Backbone interact. energy: -1.632 local terms energy: -251.434154 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -868.365601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.365601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.365601 (E_RNA) where: Base-Base interactions energy: -625.113 where: short stacking energy: -260.809 Base-Backbone interact. energy: -0.278 local terms energy: -242.974959 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -67.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -819.211192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.211192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.211192 (E_RNA) where: Base-Base interactions energy: -577.264 where: short stacking energy: -246.134 Base-Backbone interact. energy: -1.683 local terms energy: -240.264079 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -835.037352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.037352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.037352 (E_RNA) where: Base-Base interactions energy: -597.592 where: short stacking energy: -236.205 Base-Backbone interact. energy: -2.054 local terms energy: -235.391238 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -787.396478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.396478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.396478 (E_RNA) where: Base-Base interactions energy: -547.196 where: short stacking energy: -238.345 Base-Backbone interact. energy: -0.422 local terms energy: -239.778944 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -664.629466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.629466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.629466 (E_RNA) where: Base-Base interactions energy: -461.603 where: short stacking energy: -216.621 Base-Backbone interact. energy: -1.902 local terms energy: -201.124806 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -647.327856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.327856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.327856 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -194.629 Base-Backbone interact. energy: 0.157 local terms energy: -211.610464 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -54.741 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -560.608988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608988 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.960 local terms energy: -174.035813 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -505.767728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.767728 (E_RNA) where: Base-Base interactions energy: -336.092 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.666 local terms energy: -169.010442 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -517.082865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082865 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -176.817 Base-Backbone interact. energy: -1.313 local terms energy: -149.144591 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -884.034769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.034769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.034769 (E_RNA) where: Base-Base interactions energy: -634.290 where: short stacking energy: -272.242 Base-Backbone interact. energy: -0.286 local terms energy: -249.459011 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -871.560728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.560728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.560728 (E_RNA) where: Base-Base interactions energy: -638.635 where: short stacking energy: -256.054 Base-Backbone interact. energy: -1.880 local terms energy: -231.045736 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -823.227082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.227082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.227082 (E_RNA) where: Base-Base interactions energy: -601.222 where: short stacking energy: -237.850 Base-Backbone interact. energy: -1.514 local terms energy: -220.491416 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -822.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.840405 (E_RNA) where: Base-Base interactions energy: -578.147 where: short stacking energy: -232.368 Base-Backbone interact. energy: -2.417 local terms energy: -242.276575 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -69.952 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -779.015396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.015396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.015396 (E_RNA) where: Base-Base interactions energy: -554.950 where: short stacking energy: -242.726 Base-Backbone interact. energy: -0.484 local terms energy: -223.581471 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -668.860368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.860368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.860368 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -200.324 Base-Backbone interact. energy: 0.380 local terms energy: -216.275546 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -56.589 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -638.453787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.453787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.453787 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -191.662 Base-Backbone interact. energy: -1.785 local terms energy: -208.962604 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -581.695237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695237 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -166.291 Base-Backbone interact. energy: -1.344 local terms energy: -175.770317 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -470.309578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.309578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.309578 (E_RNA) where: Base-Base interactions energy: -317.742 where: short stacking energy: -143.760 Base-Backbone interact. energy: 0.776 local terms energy: -153.343517 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.918 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -470.862664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.862664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.862664 (E_RNA) where: Base-Base interactions energy: -312.661 where: short stacking energy: -134.779 Base-Backbone interact. energy: 0.352 local terms energy: -158.553621 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -881.289683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.289683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.289683 (E_RNA) where: Base-Base interactions energy: -612.708 where: short stacking energy: -264.172 Base-Backbone interact. energy: -1.135 local terms energy: -267.446251 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -867.132597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.132597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.132597 (E_RNA) where: Base-Base interactions energy: -638.071 where: short stacking energy: -256.302 Base-Backbone interact. energy: -0.207 local terms energy: -228.854480 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -65.446 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -823.139190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.139190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.139190 (E_RNA) where: Base-Base interactions energy: -596.705 where: short stacking energy: -240.103 Base-Backbone interact. energy: -2.670 local terms energy: -223.763737 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -791.752506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.752506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.752506 (E_RNA) where: Base-Base interactions energy: -549.378 where: short stacking energy: -236.274 Base-Backbone interact. energy: -0.545 local terms energy: -241.829534 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -792.430175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.430175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.430175 (E_RNA) where: Base-Base interactions energy: -553.118 where: short stacking energy: -258.528 Base-Backbone interact. energy: -0.214 local terms energy: -239.098510 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -661.840450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.840450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.840450 (E_RNA) where: Base-Base interactions energy: -449.604 where: short stacking energy: -205.503 Base-Backbone interact. energy: -0.501 local terms energy: -211.735606 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -55.186 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -654.794587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.794587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.794587 (E_RNA) where: Base-Base interactions energy: -460.869 where: short stacking energy: -209.854 Base-Backbone interact. energy: -1.154 local terms energy: -192.772092 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -577.209900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.209900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209900 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -158.730 Base-Backbone interact. energy: 0.971 local terms energy: -182.821448 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -34.696 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -512.123313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.123313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.123313 (E_RNA) where: Base-Base interactions energy: -341.614 where: short stacking energy: -160.546 Base-Backbone interact. energy: -1.473 local terms energy: -169.036540 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -479.396954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.396954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.396954 (E_RNA) where: Base-Base interactions energy: -318.636 where: short stacking energy: -150.132 Base-Backbone interact. energy: 0.615 local terms energy: -161.375300 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -24.901 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -889.461236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.461236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.461236 (E_RNA) where: Base-Base interactions energy: -639.986 where: short stacking energy: -256.428 Base-Backbone interact. energy: -1.261 local terms energy: -248.214403 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -883.181449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.181449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.181449 (E_RNA) where: Base-Base interactions energy: -625.589 where: short stacking energy: -275.714 Base-Backbone interact. energy: -1.236 local terms energy: -256.356546 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -807.467858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.467858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.467858 (E_RNA) where: Base-Base interactions energy: -572.601 where: short stacking energy: -239.508 Base-Backbone interact. energy: -0.533 local terms energy: -234.334611 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -66.870 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -818.213339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.213339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.213339 (E_RNA) where: Base-Base interactions energy: -588.244 where: short stacking energy: -241.739 Base-Backbone interact. energy: -2.189 local terms energy: -227.780732 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -786.936642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.936642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.936642 (E_RNA) where: Base-Base interactions energy: -554.348 where: short stacking energy: -249.664 Base-Backbone interact. energy: -1.157 local terms energy: -231.431319 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -660.565525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.565525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.565525 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -186.620 Base-Backbone interact. energy: -0.607 local terms energy: -211.876079 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -600.226222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226222 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -192.327 Base-Backbone interact. energy: 1.415 local terms energy: -185.977380 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -43.442 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: 282 Temperature: 1.250000 Total energy: -625.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.848025 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -201.368 Base-Backbone interact. energy: 0.885 local terms energy: -199.683188 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -506.355075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.355075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.355075 (E_RNA) where: Base-Base interactions energy: -324.968 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.641 local terms energy: -180.745963 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -486.255037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.255037 (E_RNA) where: Base-Base interactions energy: -310.140 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.947 local terms energy: -175.167945 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -37.132 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -893.667003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.667003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.667003 (E_RNA) where: Base-Base interactions energy: -645.045 where: short stacking energy: -259.575 Base-Backbone interact. energy: -1.039 local terms energy: -247.583172 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -857.843878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.843878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.843878 (E_RNA) where: Base-Base interactions energy: -604.379 where: short stacking energy: -259.974 Base-Backbone interact. energy: -1.626 local terms energy: -251.838356 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -814.481266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.481266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.481266 (E_RNA) where: Base-Base interactions energy: -571.681 where: short stacking energy: -249.422 Base-Backbone interact. energy: 0.211 local terms energy: -243.011793 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -68.802 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -814.036794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.036794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.036794 (E_RNA) where: Base-Base interactions energy: -596.977 where: short stacking energy: -250.202 Base-Backbone interact. energy: 2.533 local terms energy: -219.593634 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -785.386631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.386631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.386631 (E_RNA) where: Base-Base interactions energy: -551.530 where: short stacking energy: -250.620 Base-Backbone interact. energy: -0.826 local terms energy: -233.030233 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -73.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -622.593942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.593942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.593942 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -177.699 Base-Backbone interact. energy: -2.582 local terms energy: -202.154307 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -626.515551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.515551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.515551 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -183.565 Base-Backbone interact. energy: 1.330 local terms energy: -193.358006 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -628.539183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.539183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.539183 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -197.174 Base-Backbone interact. energy: 0.013 local terms energy: -208.370133 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -513.369491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.369491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.369491 (E_RNA) where: Base-Base interactions energy: -336.194 where: short stacking energy: -153.921 Base-Backbone interact. energy: 0.687 local terms energy: -177.863138 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -489.939282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.939282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939282 (E_RNA) where: Base-Base interactions energy: -341.230 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.312 local terms energy: -148.397600 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -20.127 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -898.752213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.752213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.752213 (E_RNA) where: Base-Base interactions energy: -643.214 where: short stacking energy: -262.145 Base-Backbone interact. energy: -2.171 local terms energy: -253.367240 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -871.727995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.727995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.727995 (E_RNA) where: Base-Base interactions energy: -623.272 where: short stacking energy: -254.698 Base-Backbone interact. energy: -1.700 local terms energy: -246.755253 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -69.724 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -846.278744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.278744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.278744 (E_RNA) where: Base-Base interactions energy: -597.140 where: short stacking energy: -245.049 Base-Backbone interact. energy: -0.535 local terms energy: -248.603634 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -799.709628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.709628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.709628 (E_RNA) where: Base-Base interactions energy: -562.998 where: short stacking energy: -248.685 Base-Backbone interact. energy: -1.965 local terms energy: -234.746669 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -63.061 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -777.627734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.627734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.627734 (E_RNA) where: Base-Base interactions energy: -538.138 where: short stacking energy: -249.180 Base-Backbone interact. energy: 0.092 local terms energy: -239.581772 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -68.609 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -635.694760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.694760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.694760 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -205.482 Base-Backbone interact. energy: -0.153 local terms energy: -211.291699 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -647.964298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.964298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.964298 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -201.406 Base-Backbone interact. energy: -1.052 local terms energy: -192.522151 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -50.879 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -620.704551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.704551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.704551 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.599 local terms energy: -189.911958 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -544.094670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.094670 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.045 local terms energy: -173.757146 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -549.176727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176727 (E_RNA) where: Base-Base interactions energy: -364.598 where: short stacking energy: -161.100 Base-Backbone interact. energy: -1.098 local terms energy: -183.481174 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -878.929428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.929428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.929428 (E_RNA) where: Base-Base interactions energy: -634.267 where: short stacking energy: -265.781 Base-Backbone interact. energy: -1.651 local terms energy: -243.011424 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -69.342 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -860.338388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.338388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.338388 (E_RNA) where: Base-Base interactions energy: -615.452 where: short stacking energy: -268.758 Base-Backbone interact. energy: -0.177 local terms energy: -244.708537 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -804.541597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.541597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.541597 (E_RNA) where: Base-Base interactions energy: -586.729 where: short stacking energy: -241.110 Base-Backbone interact. energy: 0.891 local terms energy: -218.703060 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -784.822379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.822379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.822379 (E_RNA) where: Base-Base interactions energy: -558.270 where: short stacking energy: -243.657 Base-Backbone interact. energy: -0.872 local terms energy: -225.679659 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -67.390 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -766.712891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.712891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.712891 (E_RNA) where: Base-Base interactions energy: -539.896 where: short stacking energy: -242.808 Base-Backbone interact. energy: -0.565 local terms energy: -226.252420 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -64.288 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -662.449287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.449287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.449287 (E_RNA) where: Base-Base interactions energy: -466.527 where: short stacking energy: -194.650 Base-Backbone interact. energy: -0.502 local terms energy: -195.420141 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -46.744 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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -625.208493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.208493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.208493 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -189.194 Base-Backbone interact. energy: -1.214 local terms energy: -195.825604 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -619.731659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.731659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.731659 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -190.154 Base-Backbone interact. energy: 0.119 local terms energy: -178.491108 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -546.493223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493223 (E_RNA) where: Base-Base interactions energy: -374.322 where: short stacking energy: -166.437 Base-Backbone interact. energy: 0.271 local terms energy: -172.442048 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -502.602421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.602421 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -154.662 Base-Backbone interact. energy: 0.067 local terms energy: -157.309156 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -890.942407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.942407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.942407 (E_RNA) where: Base-Base interactions energy: -637.151 where: short stacking energy: -262.081 Base-Backbone interact. energy: 1.289 local terms energy: -255.080133 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -67.741 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -860.885400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.885400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.885400 (E_RNA) where: Base-Base interactions energy: -613.150 where: short stacking energy: -270.933 Base-Backbone interact. energy: -0.406 local terms energy: -247.328477 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -819.635009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.635009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.635009 (E_RNA) where: Base-Base interactions energy: -593.887 where: short stacking energy: -238.969 Base-Backbone interact. energy: -2.120 local terms energy: -223.628480 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -779.621788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.621788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.621788 (E_RNA) where: Base-Base interactions energy: -548.732 where: short stacking energy: -241.827 Base-Backbone interact. energy: -0.161 local terms energy: -230.728768 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -757.295566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.295566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.295566 (E_RNA) where: Base-Base interactions energy: -540.580 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.677 local terms energy: -216.038178 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -677.833486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.833486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.833486 (E_RNA) where: Base-Base interactions energy: -466.123 where: short stacking energy: -216.113 Base-Backbone interact. energy: -1.857 local terms energy: -209.852959 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -638.014680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.014680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.014680 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -181.868 Base-Backbone interact. energy: -0.956 local terms energy: -195.125878 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -39.079 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -612.950901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.950901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950901 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -185.233 Base-Backbone interact. energy: -1.339 local terms energy: -191.045916 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -552.044285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.044285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044285 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -163.448 Base-Backbone interact. energy: -2.340 local terms energy: -175.607374 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -35.403 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -515.984531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.984531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984531 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.105 local terms energy: -174.272480 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -873.555635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.555635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.555635 (E_RNA) where: Base-Base interactions energy: -624.377 where: short stacking energy: -256.178 Base-Backbone interact. energy: 1.722 local terms energy: -250.900897 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -64.150 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -861.098142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.098142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.098142 (E_RNA) where: Base-Base interactions energy: -610.806 where: short stacking energy: -254.425 Base-Backbone interact. energy: -1.618 local terms energy: -248.673573 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -72.932 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -826.734979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.734979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.734979 (E_RNA) where: Base-Base interactions energy: -593.100 where: short stacking energy: -243.100 Base-Backbone interact. energy: -0.340 local terms energy: -233.294655 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -778.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.061373 (E_RNA) where: Base-Base interactions energy: -530.624 where: short stacking energy: -222.545 Base-Backbone interact. energy: -0.318 local terms energy: -247.119245 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -762.449519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.449519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.449519 (E_RNA) where: Base-Base interactions energy: -534.386 where: short stacking energy: -230.413 Base-Backbone interact. energy: -1.055 local terms energy: -227.008887 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -62.468 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: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -673.160282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.160282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.160282 (E_RNA) where: Base-Base interactions energy: -483.078 where: short stacking energy: -198.747 Base-Backbone interact. energy: -0.884 local terms energy: -189.198080 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -622.315936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.315936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.315936 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -181.531 Base-Backbone interact. energy: -0.285 local terms energy: -210.231413 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -52.499 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -590.208663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.208663 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.576 local terms energy: -172.000733 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -32.215 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -523.103395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103395 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.528 local terms energy: -165.771840 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -535.509540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.509540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.509540 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -170.723 Base-Backbone interact. energy: -1.204 local terms energy: -174.230059 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -884.149586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.149586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.149586 (E_RNA) where: Base-Base interactions energy: -648.704 where: short stacking energy: -258.809 Base-Backbone interact. energy: -1.866 local terms energy: -233.579376 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -879.529534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.529534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.529534 (E_RNA) where: Base-Base interactions energy: -611.552 where: short stacking energy: -271.258 Base-Backbone interact. energy: -0.638 local terms energy: -267.340085 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -833.025326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.025326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.025326 (E_RNA) where: Base-Base interactions energy: -601.233 where: short stacking energy: -244.476 Base-Backbone interact. energy: 0.256 local terms energy: -232.048820 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -62.690 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -797.582271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.582271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.582271 (E_RNA) where: Base-Base interactions energy: -559.303 where: short stacking energy: -253.057 Base-Backbone interact. energy: -0.656 local terms energy: -237.624164 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -774.078087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.078087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.078087 (E_RNA) where: Base-Base interactions energy: -559.572 where: short stacking energy: -233.749 Base-Backbone interact. energy: -0.285 local terms energy: -214.221190 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -63.455 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: 288 Temperature: 1.150000 Total energy: -649.727245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.727245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.727245 (E_RNA) where: Base-Base interactions energy: -453.844 where: short stacking energy: -201.491 Base-Backbone interact. energy: 0.166 local terms energy: -196.049219 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -603.282934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282934 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -191.063 Base-Backbone interact. energy: -0.348 local terms energy: -191.541560 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -50.385 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -590.112834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.112834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.112834 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -171.797 Base-Backbone interact. energy: -1.067 local terms energy: -193.101942 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -533.019122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019122 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -179.414 Base-Backbone interact. energy: -1.191 local terms energy: -159.145404 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -494.605877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.605877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.605877 (E_RNA) where: Base-Base interactions energy: -331.445 where: short stacking energy: -148.488 Base-Backbone interact. energy: 0.918 local terms energy: -164.079176 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -892.555788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.555788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.555788 (E_RNA) where: Base-Base interactions energy: -643.833 where: short stacking energy: -261.743 Base-Backbone interact. energy: -0.594 local terms energy: -248.128078 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -867.515775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.515775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.515775 (E_RNA) where: Base-Base interactions energy: -616.296 where: short stacking energy: -269.476 Base-Backbone interact. energy: -1.821 local terms energy: -249.399105 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -71.560 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: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -837.958520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.958520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.958520 (E_RNA) where: Base-Base interactions energy: -604.934 where: short stacking energy: -245.176 Base-Backbone interact. energy: -1.158 local terms energy: -231.866342 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -780.361838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.361838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.361838 (E_RNA) where: Base-Base interactions energy: -562.753 where: short stacking energy: -230.535 Base-Backbone interact. energy: -0.556 local terms energy: -217.052155 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -58.199 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -768.227255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.227255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.227255 (E_RNA) where: Base-Base interactions energy: -540.729 where: short stacking energy: -261.800 Base-Backbone interact. energy: 0.691 local terms energy: -228.188562 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -634.008793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.008793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.008793 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -198.781 Base-Backbone interact. energy: -0.995 local terms energy: -196.204070 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -600.588506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588506 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -178.925 Base-Backbone interact. energy: -0.772 local terms energy: -206.164755 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -553.414900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.414900 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.061 local terms energy: -179.747565 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -543.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965223 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -172.917 Base-Backbone interact. energy: -2.760 local terms energy: -157.819243 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -32.551 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -495.917880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.917880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917880 (E_RNA) where: Base-Base interactions energy: -337.884 where: short stacking energy: -157.786 Base-Backbone interact. energy: 0.440 local terms energy: -158.473861 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -904.203425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.203425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.203425 (E_RNA) where: Base-Base interactions energy: -651.323 where: short stacking energy: -260.262 Base-Backbone interact. energy: 0.014 local terms energy: -252.894763 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -870.397879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.397879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.397879 (E_RNA) where: Base-Base interactions energy: -604.598 where: short stacking energy: -271.704 Base-Backbone interact. energy: -0.827 local terms energy: -264.972912 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -833.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.523536 (E_RNA) where: Base-Base interactions energy: -595.640 where: short stacking energy: -242.490 Base-Backbone interact. energy: -1.485 local terms energy: -236.399116 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -779.433027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.433027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.433027 (E_RNA) where: Base-Base interactions energy: -559.243 where: short stacking energy: -224.519 Base-Backbone interact. energy: -0.648 local terms energy: -219.541400 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -756.388343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.388343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.388343 (E_RNA) where: Base-Base interactions energy: -530.263 where: short stacking energy: -239.984 Base-Backbone interact. energy: -0.629 local terms energy: -225.496628 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -632.118304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.118304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.118304 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -193.344 Base-Backbone interact. energy: -1.874 local terms energy: -197.954626 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -625.017804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.017804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.017804 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -201.883 Base-Backbone interact. energy: 0.185 local terms energy: -195.541958 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -52.485 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -586.145224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145224 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -186.060 Base-Backbone interact. energy: -0.072 local terms energy: -169.971281 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -46.246 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -572.954605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.954605 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.247 local terms energy: -171.994460 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -514.416703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.416703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416703 (E_RNA) where: Base-Base interactions energy: -348.609 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.454 local terms energy: -165.353322 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -882.574888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.574888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.574888 (E_RNA) where: Base-Base interactions energy: -643.858 where: short stacking energy: -267.193 Base-Backbone interact. energy: -0.705 local terms energy: -238.012161 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -854.306262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.306262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.306262 (E_RNA) where: Base-Base interactions energy: -623.351 where: short stacking energy: -259.425 Base-Backbone interact. energy: 3.068 local terms energy: -234.023057 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -65.837 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -880.725746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.725746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.725746 (E_RNA) where: Base-Base interactions energy: -622.518 where: short stacking energy: -275.182 Base-Backbone interact. energy: -1.502 local terms energy: -256.705286 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -81.061 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -788.384242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.384242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.384242 (E_RNA) where: Base-Base interactions energy: -542.866 where: short stacking energy: -241.963 Base-Backbone interact. energy: -0.046 local terms energy: -245.471498 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -70.163 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -749.020270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.020270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.020270 (E_RNA) where: Base-Base interactions energy: -532.348 where: short stacking energy: -202.794 Base-Backbone interact. energy: -1.056 local terms energy: -215.616825 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -630.425199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.425199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.425199 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -185.573 Base-Backbone interact. energy: 3.409 local terms energy: -201.184911 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -658.743017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.743017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.743017 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -205.457 Base-Backbone interact. energy: -0.372 local terms energy: -207.588743 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -50.440 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -575.385854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.385854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385854 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -169.681 Base-Backbone interact. energy: -1.055 local terms energy: -171.060372 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -577.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478685 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -178.275 Base-Backbone interact. energy: -0.429 local terms energy: -169.103307 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -39.066 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -488.668684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.668684 (E_RNA) where: Base-Base interactions energy: -316.182 where: short stacking energy: -144.684 Base-Backbone interact. energy: 0.155 local terms energy: -172.641569 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -22.066 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -891.208165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.208165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.208165 (E_RNA) where: Base-Base interactions energy: -649.792 where: short stacking energy: -253.340 Base-Backbone interact. energy: -2.588 local terms energy: -238.827951 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -852.377198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.377198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.377198 (E_RNA) where: Base-Base interactions energy: -615.592 where: short stacking energy: -250.749 Base-Backbone interact. energy: -1.263 local terms energy: -235.522412 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -851.867607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.867607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.867607 (E_RNA) where: Base-Base interactions energy: -609.497 where: short stacking energy: -265.215 Base-Backbone interact. energy: -1.108 local terms energy: -241.262494 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -75.143 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -804.860507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.860507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.860507 (E_RNA) where: Base-Base interactions energy: -571.494 where: short stacking energy: -259.622 Base-Backbone interact. energy: -0.124 local terms energy: -233.242377 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -74.687 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -759.569883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.569883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.569883 (E_RNA) where: Base-Base interactions energy: -539.579 where: short stacking energy: -217.706 Base-Backbone interact. energy: -0.576 local terms energy: -219.414447 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -634.933838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.933838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.933838 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -196.108 Base-Backbone interact. energy: -0.937 local terms energy: -208.006204 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -53.516 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: 292 Temperature: 1.200000 Total energy: -619.766249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.766249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.766249 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -190.579 Base-Backbone interact. energy: -0.714 local terms energy: -189.656453 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -591.843761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843761 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -187.922 Base-Backbone interact. energy: -0.462 local terms energy: -199.100912 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -522.807682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807682 (E_RNA) where: Base-Base interactions energy: -332.760 where: short stacking energy: -162.359 Base-Backbone interact. energy: -1.084 local terms energy: -188.963640 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -40.556 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -470.941196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.941196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.941196 (E_RNA) where: Base-Base interactions energy: -301.745 where: short stacking energy: -150.453 Base-Backbone interact. energy: 0.023 local terms energy: -169.219741 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -28.062 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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -896.748720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.748720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.748720 (E_RNA) where: Base-Base interactions energy: -652.215 where: short stacking energy: -268.110 Base-Backbone interact. energy: -2.003 local terms energy: -242.530373 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -868.393385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.393385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.393385 (E_RNA) where: Base-Base interactions energy: -610.762 where: short stacking energy: -260.067 Base-Backbone interact. energy: -1.286 local terms energy: -256.345384 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -80.062 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -832.840704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.840704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.840704 (E_RNA) where: Base-Base interactions energy: -604.160 where: short stacking energy: -245.931 Base-Backbone interact. energy: -2.115 local terms energy: -226.566338 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -815.721730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.721730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.721730 (E_RNA) where: Base-Base interactions energy: -569.359 where: short stacking energy: -269.226 Base-Backbone interact. energy: -1.014 local terms energy: -245.348746 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -76.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -755.606814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.606814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.606814 (E_RNA) where: Base-Base interactions energy: -537.239 where: short stacking energy: -223.279 Base-Backbone interact. energy: -1.097 local terms energy: -217.270770 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -660.051963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.051963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.051963 (E_RNA) where: Base-Base interactions energy: -466.036 where: short stacking energy: -199.754 Base-Backbone interact. energy: -0.617 local terms energy: -193.399496 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -623.379603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.379603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.379603 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -191.668 Base-Backbone interact. energy: 0.230 local terms energy: -203.709087 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -556.042930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.042930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042930 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -167.349 Base-Backbone interact. energy: 1.369 local terms energy: -190.316964 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -30.514 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -550.327451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327451 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.688 local terms energy: -180.652587 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -37.569 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: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -521.053872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.053872 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -157.522 Base-Backbone interact. energy: -1.394 local terms energy: -158.976777 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -33.585 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -880.559450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.559450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.559450 (E_RNA) where: Base-Base interactions energy: -642.295 where: short stacking energy: -257.626 Base-Backbone interact. energy: -1.766 local terms energy: -236.498485 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -65.218 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -883.114369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.114369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.114369 (E_RNA) where: Base-Base interactions energy: -627.747 where: short stacking energy: -260.204 Base-Backbone interact. energy: -1.677 local terms energy: -253.691004 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -75.346 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -841.805995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.805995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.805995 (E_RNA) where: Base-Base interactions energy: -603.209 where: short stacking energy: -244.095 Base-Backbone interact. energy: -2.131 local terms energy: -236.466475 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -65.694 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -813.774317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.774317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.774317 (E_RNA) where: Base-Base interactions energy: -568.336 where: short stacking energy: -253.738 Base-Backbone interact. energy: -0.951 local terms energy: -244.486879 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -71.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -759.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.649014 (E_RNA) where: Base-Base interactions energy: -541.982 where: short stacking energy: -223.617 Base-Backbone interact. energy: -1.573 local terms energy: -216.094059 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -667.132726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.132726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.132726 (E_RNA) where: Base-Base interactions energy: -464.224 where: short stacking energy: -212.500 Base-Backbone interact. energy: -0.515 local terms energy: -202.394355 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -634.146364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.146364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.146364 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -201.219 Base-Backbone interact. energy: -0.207 local terms energy: -207.334914 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -51.988 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: 294 Temperature: 1.250000 Total energy: -533.834599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.834599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834599 (E_RNA) where: Base-Base interactions energy: -337.265 where: short stacking energy: -155.396 Base-Backbone interact. energy: 0.731 local terms energy: -197.300770 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -535.849173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.849173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849173 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -179.264 Base-Backbone interact. energy: 0.083 local terms energy: -171.358551 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.073 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: 294 Temperature: 1.350000 Total energy: -530.293807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293807 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -162.339 Base-Backbone interact. energy: 1.240 local terms energy: -166.077702 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -28.813 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -878.089816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.089816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.089816 (E_RNA) where: Base-Base interactions energy: -631.461 where: short stacking energy: -247.036 Base-Backbone interact. energy: -0.916 local terms energy: -245.713112 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -66.682 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -890.327007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.327007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.327007 (E_RNA) where: Base-Base interactions energy: -640.132 where: short stacking energy: -270.930 Base-Backbone interact. energy: -0.713 local terms energy: -249.481983 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -80.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -813.865721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.865721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.865721 (E_RNA) where: Base-Base interactions energy: -592.984 where: short stacking energy: -241.427 Base-Backbone interact. energy: 0.348 local terms energy: -221.230045 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -56.111 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -797.152478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.152478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.152478 (E_RNA) where: Base-Base interactions energy: -566.166 where: short stacking energy: -264.739 Base-Backbone interact. energy: -0.135 local terms energy: -230.851981 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -774.048800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.048800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.048800 (E_RNA) where: Base-Base interactions energy: -552.004 where: short stacking energy: -230.629 Base-Backbone interact. energy: -0.518 local terms energy: -221.526816 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -657.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.779788 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -192.812 Base-Backbone interact. energy: -0.283 local terms energy: -223.894756 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -635.884487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.884487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.884487 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -198.637 Base-Backbone interact. energy: -0.899 local terms energy: -190.817113 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.191 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -540.586687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.586687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586687 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -177.425 Base-Backbone interact. energy: 2.580 local terms energy: -176.485352 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -523.702613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.702613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.702613 (E_RNA) where: Base-Base interactions energy: -353.479 where: short stacking energy: -144.425 Base-Backbone interact. energy: -1.422 local terms energy: -168.801649 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -29.468 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -568.637424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637424 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -165.064 Base-Backbone interact. energy: 0.571 local terms energy: -177.545851 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -886.354306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.354306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.354306 (E_RNA) where: Base-Base interactions energy: -623.856 where: short stacking energy: -279.186 Base-Backbone interact. energy: -0.469 local terms energy: -262.029774 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -878.495565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.495565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.495565 (E_RNA) where: Base-Base interactions energy: -627.402 where: short stacking energy: -245.937 Base-Backbone interact. energy: -2.526 local terms energy: -248.567274 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -813.519001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.519001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.519001 (E_RNA) where: Base-Base interactions energy: -597.554 where: short stacking energy: -247.933 Base-Backbone interact. energy: 1.026 local terms energy: -216.990216 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -62.089 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -804.241544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.241544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.241544 (E_RNA) where: Base-Base interactions energy: -566.015 where: short stacking energy: -257.130 Base-Backbone interact. energy: -1.029 local terms energy: -237.197322 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -774.692405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.692405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.692405 (E_RNA) where: Base-Base interactions energy: -556.968 where: short stacking energy: -222.689 Base-Backbone interact. energy: -0.744 local terms energy: -216.979812 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -63.317 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -642.240253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.240253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.240253 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -196.461 Base-Backbone interact. energy: -1.373 local terms energy: -193.196358 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -658.789709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.789709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.789709 (E_RNA) where: Base-Base interactions energy: -456.624 where: short stacking energy: -198.207 Base-Backbone interact. energy: -1.064 local terms energy: -201.102522 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -551.383505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.383505 (E_RNA) where: Base-Base interactions energy: -357.594 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.216 local terms energy: -193.572618 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -535.102425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.102425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.102425 (E_RNA) where: Base-Base interactions energy: -363.790 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.969 local terms energy: -170.342533 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -518.742512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.742512 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.199 local terms energy: -170.314994 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -890.528304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.528304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.528304 (E_RNA) where: Base-Base interactions energy: -633.177 where: short stacking energy: -276.402 Base-Backbone interact. energy: -0.257 local terms energy: -257.094641 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -80.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -863.088064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.088064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.088064 (E_RNA) where: Base-Base interactions energy: -631.176 where: short stacking energy: -242.706 Base-Backbone interact. energy: -2.656 local terms energy: -229.255590 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -801.262568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.262568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.262568 (E_RNA) where: Base-Base interactions energy: -575.646 where: short stacking energy: -229.607 Base-Backbone interact. energy: -0.908 local terms energy: -224.707809 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -790.072267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.072267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.072267 (E_RNA) where: Base-Base interactions energy: -572.828 where: short stacking energy: -238.618 Base-Backbone interact. energy: -1.491 local terms energy: -215.752727 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -64.037 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -790.600687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.600687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.600687 (E_RNA) where: Base-Base interactions energy: -570.283 where: short stacking energy: -252.131 Base-Backbone interact. energy: -0.708 local terms energy: -219.609580 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -669.645472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.645472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.645472 (E_RNA) where: Base-Base interactions energy: -461.548 where: short stacking energy: -206.137 Base-Backbone interact. energy: -0.603 local terms energy: -207.494605 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -611.655573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655573 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -193.749 Base-Backbone interact. energy: -0.444 local terms energy: -182.651705 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -542.751920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751920 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -182.102 Base-Backbone interact. energy: -0.783 local terms energy: -175.179252 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -493.100598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.100598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.100598 (E_RNA) where: Base-Base interactions energy: -337.482 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.449 local terms energy: -155.169109 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -523.234021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.234021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234021 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -159.300 Base-Backbone interact. energy: -2.400 local terms energy: -166.797446 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -893.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.512132 (E_RNA) where: Base-Base interactions energy: -627.732 where: short stacking energy: -278.496 Base-Backbone interact. energy: -0.188 local terms energy: -265.592164 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -84.130 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -876.703733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.703733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.703733 (E_RNA) where: Base-Base interactions energy: -634.230 where: short stacking energy: -250.810 Base-Backbone interact. energy: -0.466 local terms energy: -242.007270 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -799.155118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.155118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.155118 (E_RNA) where: Base-Base interactions energy: -576.897 where: short stacking energy: -243.661 Base-Backbone interact. energy: 0.310 local terms energy: -222.567912 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -66.050 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -801.414161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.414161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.414161 (E_RNA) where: Base-Base interactions energy: -580.669 where: short stacking energy: -240.391 Base-Backbone interact. energy: -0.481 local terms energy: -220.263235 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -806.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.180310 (E_RNA) where: Base-Base interactions energy: -570.602 where: short stacking energy: -254.893 Base-Backbone interact. energy: -0.129 local terms energy: -235.449359 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -74.077 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -675.774555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.774555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.774555 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -194.830 Base-Backbone interact. energy: -1.009 local terms energy: -224.574229 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -655.416452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.416452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.416452 (E_RNA) where: Base-Base interactions energy: -456.293 where: short stacking energy: -210.031 Base-Backbone interact. energy: -2.797 local terms energy: -196.326595 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -45.985 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -570.154389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154389 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -174.504 Base-Backbone interact. energy: -3.446 local terms energy: -188.627946 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -493.962798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.962798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.962798 (E_RNA) where: Base-Base interactions energy: -327.807 where: short stacking energy: -144.225 Base-Backbone interact. energy: 0.302 local terms energy: -166.458349 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -21.523 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: 298 Temperature: 1.350000 Total energy: -464.126870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.126870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.126870 (E_RNA) where: Base-Base interactions energy: -304.064 where: short stacking energy: -136.992 Base-Backbone interact. energy: -1.210 local terms energy: -158.853517 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -25.037 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -900.406580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.406580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.406580 (E_RNA) where: Base-Base interactions energy: -630.229 where: short stacking energy: -274.092 Base-Backbone interact. energy: -1.893 local terms energy: -268.284146 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -79.960 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -882.837889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.837889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.837889 (E_RNA) where: Base-Base interactions energy: -641.761 where: short stacking energy: -242.929 Base-Backbone interact. energy: -2.692 local terms energy: -238.384762 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -808.190001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.190001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.190001 (E_RNA) where: Base-Base interactions energy: -569.648 where: short stacking energy: -240.827 Base-Backbone interact. energy: -2.257 local terms energy: -236.284707 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -68.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -799.000213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.000213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.000213 (E_RNA) where: Base-Base interactions energy: -558.243 where: short stacking energy: -251.184 Base-Backbone interact. energy: -1.405 local terms energy: -239.352268 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -766.347709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.347709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.347709 (E_RNA) where: Base-Base interactions energy: -544.953 where: short stacking energy: -227.619 Base-Backbone interact. energy: -1.120 local terms energy: -220.274585 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -671.794322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.794322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.794322 (E_RNA) where: Base-Base interactions energy: -462.032 where: short stacking energy: -208.274 Base-Backbone interact. energy: -1.238 local terms energy: -208.524753 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -57.284 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: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -626.091153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.091153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.091153 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -186.879 Base-Backbone interact. energy: -0.529 local terms energy: -197.037487 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -608.692690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.692690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692690 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -189.829 Base-Backbone interact. energy: -0.861 local terms energy: -192.641032 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -507.046695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.046695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046695 (E_RNA) where: Base-Base interactions energy: -334.289 where: short stacking energy: -145.731 Base-Backbone interact. energy: -2.596 local terms energy: -170.161762 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -33.185 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -499.947079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.947079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.947079 (E_RNA) where: Base-Base interactions energy: -316.293 where: short stacking energy: -145.033 Base-Backbone interact. energy: 0.147 local terms energy: -183.801435 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -884.341188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.341188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.341188 (E_RNA) where: Base-Base interactions energy: -631.101 where: short stacking energy: -254.661 Base-Backbone interact. energy: -2.890 local terms energy: -250.350726 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -61.577 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: 300 Temperature: 0.950000 Total energy: -870.611667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.611667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.611667 (E_RNA) where: Base-Base interactions energy: -608.194 where: short stacking energy: -267.567 Base-Backbone interact. energy: -1.000 local terms energy: -261.417921 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -79.541 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -809.553697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.553697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.553697 (E_RNA) where: Base-Base interactions energy: -588.808 where: short stacking energy: -237.398 Base-Backbone interact. energy: -0.406 local terms energy: -220.339942 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -798.193807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.193807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.193807 (E_RNA) where: Base-Base interactions energy: -548.566 where: short stacking energy: -247.345 Base-Backbone interact. energy: -0.513 local terms energy: -249.115154 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -73.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -752.217836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.217836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.217836 (E_RNA) where: Base-Base interactions energy: -533.926 where: short stacking energy: -221.096 Base-Backbone interact. energy: 0.053 local terms energy: -218.344527 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -59.603 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -668.644352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.644352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.644352 (E_RNA) where: Base-Base interactions energy: -458.624 where: short stacking energy: -198.036 Base-Backbone interact. energy: -1.245 local terms energy: -208.775045 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -53.572 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -643.420444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.420444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.420444 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -190.569 Base-Backbone interact. energy: -0.550 local terms energy: -197.476725 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -611.166400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.166400 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.556 local terms energy: -185.330427 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -522.373914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.373914 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -148.262 Base-Backbone interact. energy: -3.874 local terms energy: -182.783566 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -24.653 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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -507.658401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.658401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.658401 (E_RNA) where: Base-Base interactions energy: -343.558 where: short stacking energy: -160.244 Base-Backbone interact. energy: 0.095 local terms energy: -164.195476 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -902.303392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.303392 (E_RNA) where: Base-Base interactions energy: -656.902 where: short stacking energy: -254.264 Base-Backbone interact. energy: -1.785 local terms energy: -243.616131 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -880.651688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.651688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.651688 (E_RNA) where: Base-Base interactions energy: -619.319 where: short stacking energy: -281.612 Base-Backbone interact. energy: 0.233 local terms energy: -261.566017 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -803.963845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.963845 (E_RNA) where: Base-Base interactions energy: -574.250 where: short stacking energy: -238.353 Base-Backbone interact. energy: -0.407 local terms energy: -229.306286 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -773.944859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.944859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.944859 (E_RNA) where: Base-Base interactions energy: -554.490 where: short stacking energy: -223.107 Base-Backbone interact. energy: -0.176 local terms energy: -219.278935 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -778.121117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.121117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.121117 (E_RNA) where: Base-Base interactions energy: -539.906 where: short stacking energy: -234.819 Base-Backbone interact. energy: -0.329 local terms energy: -237.886310 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -692.930772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.930772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.930772 (E_RNA) where: Base-Base interactions energy: -461.903 where: short stacking energy: -216.673 Base-Backbone interact. energy: -2.821 local terms energy: -228.207074 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -57.201 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -631.952177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.952177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.952177 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -185.750 Base-Backbone interact. energy: -1.007 local terms energy: -201.239078 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -604.728195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.728195 (E_RNA) where: Base-Base interactions energy: -398.667 where: short stacking energy: -182.718 Base-Backbone interact. energy: 1.783 local terms energy: -207.844227 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -488.131789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.131789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.131789 (E_RNA) where: Base-Base interactions energy: -315.128 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.817 local terms energy: -172.186592 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -527.055034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.055034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055034 (E_RNA) where: Base-Base interactions energy: -373.284 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.603 local terms energy: -153.168422 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -36.197 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: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -883.581359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.581359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.581359 (E_RNA) where: Base-Base interactions energy: -630.234 where: short stacking energy: -282.290 Base-Backbone interact. energy: -0.708 local terms energy: -252.639499 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -871.649227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.649227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.649227 (E_RNA) where: Base-Base interactions energy: -630.110 where: short stacking energy: -255.421 Base-Backbone interact. energy: -0.778 local terms energy: -240.761359 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -59.877 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: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -807.165251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.165251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.165251 (E_RNA) where: Base-Base interactions energy: -568.532 where: short stacking energy: -232.629 Base-Backbone interact. energy: -0.818 local terms energy: -237.815357 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -65.281 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -783.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.273879 (E_RNA) where: Base-Base interactions energy: -558.330 where: short stacking energy: -229.027 Base-Backbone interact. energy: -0.687 local terms energy: -224.256401 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -803.002955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.002955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.002955 (E_RNA) where: Base-Base interactions energy: -546.933 where: short stacking energy: -246.285 Base-Backbone interact. energy: -1.919 local terms energy: -254.151171 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -682.045326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.045326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.045326 (E_RNA) where: Base-Base interactions energy: -466.847 where: short stacking energy: -206.114 Base-Backbone interact. energy: -1.913 local terms energy: -213.285155 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -653.921112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.921112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.921112 (E_RNA) where: Base-Base interactions energy: -456.065 where: short stacking energy: -201.289 Base-Backbone interact. energy: -0.513 local terms energy: -197.343113 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -51.989 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -591.884218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884218 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -177.841 Base-Backbone interact. energy: -1.209 local terms energy: -182.952359 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -546.058818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.058818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.058818 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.188 local terms energy: -172.192824 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -509.842657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.842657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.842657 (E_RNA) where: Base-Base interactions energy: -345.683 where: short stacking energy: -160.834 Base-Backbone interact. energy: -1.324 local terms energy: -162.835724 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -882.772234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.772234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.772234 (E_RNA) where: Base-Base interactions energy: -624.702 where: short stacking energy: -272.100 Base-Backbone interact. energy: -0.017 local terms energy: -258.052510 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -860.325064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.325064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.325064 (E_RNA) where: Base-Base interactions energy: -617.868 where: short stacking energy: -244.505 Base-Backbone interact. energy: -1.540 local terms energy: -240.917101 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -824.520473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.520473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.520473 (E_RNA) where: Base-Base interactions energy: -592.404 where: short stacking energy: -251.483 Base-Backbone interact. energy: -0.596 local terms energy: -231.520628 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -778.652671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.652671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.652671 (E_RNA) where: Base-Base interactions energy: -540.671 where: short stacking energy: -224.247 Base-Backbone interact. energy: -0.754 local terms energy: -237.228066 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -786.227349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.227349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.227349 (E_RNA) where: Base-Base interactions energy: -551.170 where: short stacking energy: -259.823 Base-Backbone interact. energy: -0.213 local terms energy: -234.844376 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -73.407 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -696.823414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.823414 (E_RNA) where: Base-Base interactions energy: -482.806 where: short stacking energy: -194.638 Base-Backbone interact. energy: 0.706 local terms energy: -214.724087 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -656.535664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.535664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.535664 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -185.689 Base-Backbone interact. energy: -0.431 local terms energy: -220.699181 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -590.191962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191962 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -174.933 Base-Backbone interact. energy: 0.726 local terms energy: -189.357717 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -558.950849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.950849 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -175.642 Base-Backbone interact. energy: -0.941 local terms energy: -170.149520 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -518.884543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.884543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.884543 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -153.263 Base-Backbone interact. energy: -1.414 local terms energy: -154.401715 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -19.806 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -902.962426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.962426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.962426 (E_RNA) where: Base-Base interactions energy: -635.468 where: short stacking energy: -276.230 Base-Backbone interact. energy: -0.922 local terms energy: -266.571723 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -80.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -871.799303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.799303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.799303 (E_RNA) where: Base-Base interactions energy: -639.422 where: short stacking energy: -249.024 Base-Backbone interact. energy: 0.474 local terms energy: -232.851174 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -829.903001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.903001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.903001 (E_RNA) where: Base-Base interactions energy: -597.431 where: short stacking energy: -261.608 Base-Backbone interact. energy: 0.244 local terms energy: -232.716244 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -70.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -809.835419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.835419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.835419 (E_RNA) where: Base-Base interactions energy: -582.844 where: short stacking energy: -231.776 Base-Backbone interact. energy: -2.047 local terms energy: -224.944724 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -793.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.074331 (E_RNA) where: Base-Base interactions energy: -558.655 where: short stacking energy: -250.937 Base-Backbone interact. energy: 1.058 local terms energy: -235.478181 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -69.707 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -677.487337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.487337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.487337 (E_RNA) where: Base-Base interactions energy: -460.384 where: short stacking energy: -205.292 Base-Backbone interact. energy: -1.159 local terms energy: -215.943852 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -60.421 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -658.588242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.588242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.588242 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -196.195 Base-Backbone interact. energy: 0.450 local terms energy: -210.748181 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -588.908845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908845 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -175.844 Base-Backbone interact. energy: -1.078 local terms energy: -179.844366 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -42.617 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -559.218181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218181 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -170.703 Base-Backbone interact. energy: -1.622 local terms energy: -174.637383 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -517.842826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.842826 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -157.563 Base-Backbone interact. energy: 0.495 local terms energy: -172.364492 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -32.919 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: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -874.483872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.483872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.483872 (E_RNA) where: Base-Base interactions energy: -611.213 where: short stacking energy: -263.275 Base-Backbone interact. energy: -0.721 local terms energy: -262.550049 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -76.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -880.347740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.347740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.347740 (E_RNA) where: Base-Base interactions energy: -639.963 where: short stacking energy: -262.717 Base-Backbone interact. energy: 0.464 local terms energy: -240.848915 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -818.759655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.759655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.759655 (E_RNA) where: Base-Base interactions energy: -601.719 where: short stacking energy: -250.231 Base-Backbone interact. energy: -1.391 local terms energy: -215.649651 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -816.498789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.498789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.498789 (E_RNA) where: Base-Base interactions energy: -574.257 where: short stacking energy: -255.575 Base-Backbone interact. energy: -0.484 local terms energy: -241.757466 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -784.952860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.952860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.952860 (E_RNA) where: Base-Base interactions energy: -562.436 where: short stacking energy: -234.531 Base-Backbone interact. energy: -2.161 local terms energy: -220.355601 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -672.754818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.754818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.754818 (E_RNA) where: Base-Base interactions energy: -468.626 where: short stacking energy: -206.098 Base-Backbone interact. energy: -0.355 local terms energy: -203.773861 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -646.193555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.193555 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -192.338 Base-Backbone interact. energy: -0.832 local terms energy: -209.418118 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -599.638005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638005 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -179.852 Base-Backbone interact. energy: -1.381 local terms energy: -199.868252 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -47.956 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -540.826841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.826841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826841 (E_RNA) where: Base-Base interactions energy: -347.043 where: short stacking energy: -175.819 Base-Backbone interact. energy: 2.192 local terms energy: -195.975486 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -478.319023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.319023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.319023 (E_RNA) where: Base-Base interactions energy: -323.002 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.567 local terms energy: -154.749330 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -887.780503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.780503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.780503 (E_RNA) where: Base-Base interactions energy: -627.319 where: short stacking energy: -278.916 Base-Backbone interact. energy: -1.208 local terms energy: -259.253009 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -879.450728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.450728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.450728 (E_RNA) where: Base-Base interactions energy: -634.476 where: short stacking energy: -247.784 Base-Backbone interact. energy: -1.081 local terms energy: -243.893049 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -815.335238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.335238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.335238 (E_RNA) where: Base-Base interactions energy: -560.196 where: short stacking energy: -256.689 Base-Backbone interact. energy: -1.880 local terms energy: -253.259150 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -799.096444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.096444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.096444 (E_RNA) where: Base-Base interactions energy: -582.158 where: short stacking energy: -237.568 Base-Backbone interact. energy: -0.019 local terms energy: -216.919651 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -795.078645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.078645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.078645 (E_RNA) where: Base-Base interactions energy: -570.795 where: short stacking energy: -239.749 Base-Backbone interact. energy: 0.086 local terms energy: -224.368934 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -681.491049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.491049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.491049 (E_RNA) where: Base-Base interactions energy: -465.515 where: short stacking energy: -193.565 Base-Backbone interact. energy: -2.747 local terms energy: -213.229086 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -652.789532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.789532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.789532 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -201.971 Base-Backbone interact. energy: -0.695 local terms energy: -224.832670 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -622.125565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.125565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.125565 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -191.118 Base-Backbone interact. energy: 0.092 local terms energy: -186.179803 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -525.301533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.301533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.301533 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.695 local terms energy: -167.911200 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -30.025 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -488.563517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563517 (E_RNA) where: Base-Base interactions energy: -321.225 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.229 local terms energy: -167.109319 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -880.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.171839 (E_RNA) where: Base-Base interactions energy: -608.359 where: short stacking energy: -259.956 Base-Backbone interact. energy: -0.532 local terms energy: -271.281610 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -74.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -874.154293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.154293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.154293 (E_RNA) where: Base-Base interactions energy: -640.928 where: short stacking energy: -244.669 Base-Backbone interact. energy: 0.521 local terms energy: -233.746682 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -816.304103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.304103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.304103 (E_RNA) where: Base-Base interactions energy: -569.791 where: short stacking energy: -256.275 Base-Backbone interact. energy: -0.562 local terms energy: -245.950659 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -796.780842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.780842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.780842 (E_RNA) where: Base-Base interactions energy: -551.767 where: short stacking energy: -227.503 Base-Backbone interact. energy: -0.583 local terms energy: -244.431405 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -63.048 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -807.040828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.040828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.040828 (E_RNA) where: Base-Base interactions energy: -589.810 where: short stacking energy: -244.424 Base-Backbone interact. energy: 0.716 local terms energy: -217.946734 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -676.570749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.570749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.570749 (E_RNA) where: Base-Base interactions energy: -481.549 where: short stacking energy: -211.372 Base-Backbone interact. energy: -0.240 local terms energy: -194.782195 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.847 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: 307 Temperature: 1.200000 Total energy: -683.846374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.846374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.846374 (E_RNA) where: Base-Base interactions energy: -467.178 where: short stacking energy: -199.651 Base-Backbone interact. energy: 0.925 local terms energy: -217.593618 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -593.255823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.255823 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -197.951 Base-Backbone interact. energy: 3.496 local terms energy: -188.788870 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -47.964 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -543.034130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034130 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.900 local terms energy: -153.315620 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -467.383244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.383244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.383244 (E_RNA) where: Base-Base interactions energy: -305.836 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.452 local terms energy: -161.094961 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -22.085 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -894.207761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.207761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.207761 (E_RNA) where: Base-Base interactions energy: -639.116 where: short stacking energy: -266.944 Base-Backbone interact. energy: -0.327 local terms energy: -254.765122 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -882.743149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.743149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.743149 (E_RNA) where: Base-Base interactions energy: -639.815 where: short stacking energy: -242.667 Base-Backbone interact. energy: -1.771 local terms energy: -241.157263 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -67.604 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: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -821.309475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.309475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.309475 (E_RNA) where: Base-Base interactions energy: -580.933 where: short stacking energy: -249.497 Base-Backbone interact. energy: -0.694 local terms energy: -239.682418 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -65.187 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: 308 Temperature: 1.050000 Total energy: -802.781272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.781272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.781272 (E_RNA) where: Base-Base interactions energy: -565.528 where: short stacking energy: -264.702 Base-Backbone interact. energy: -1.061 local terms energy: -236.191450 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -73.966 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -807.113532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.113532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.113532 (E_RNA) where: Base-Base interactions energy: -579.603 where: short stacking energy: -242.907 Base-Backbone interact. energy: -0.635 local terms energy: -226.876123 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -674.556958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.556958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.556958 (E_RNA) where: Base-Base interactions energy: -492.985 where: short stacking energy: -193.397 Base-Backbone interact. energy: -0.674 local terms energy: -180.898066 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -618.307740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.307740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307740 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -192.212 Base-Backbone interact. energy: -0.435 local terms energy: -187.065974 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -49.720 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -667.428653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.428653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.428653 (E_RNA) where: Base-Base interactions energy: -465.966 where: short stacking energy: -202.734 Base-Backbone interact. energy: -0.381 local terms energy: -201.081280 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -51.583 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -555.632833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.632833 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.810 local terms energy: -180.884737 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -474.730466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.730466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730466 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.686 local terms energy: -166.567323 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -19.469 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -891.826368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.826368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.826368 (E_RNA) where: Base-Base interactions energy: -621.238 where: short stacking energy: -265.039 Base-Backbone interact. energy: -0.798 local terms energy: -269.790262 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -885.176862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.176862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.176862 (E_RNA) where: Base-Base interactions energy: -659.136 where: short stacking energy: -254.995 Base-Backbone interact. energy: -2.363 local terms energy: -223.678309 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -60.532 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -814.343190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.343190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.343190 (E_RNA) where: Base-Base interactions energy: -567.257 where: short stacking energy: -250.735 Base-Backbone interact. energy: -0.132 local terms energy: -246.953681 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -71.786 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -832.027309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.027309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.027309 (E_RNA) where: Base-Base interactions energy: -606.475 where: short stacking energy: -248.512 Base-Backbone interact. energy: -1.293 local terms energy: -224.258771 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -68.382 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: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -792.876854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.876854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.876854 (E_RNA) where: Base-Base interactions energy: -541.012 where: short stacking energy: -240.903 Base-Backbone interact. energy: -0.413 local terms energy: -251.451338 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -71.552 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: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -669.261528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.261528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.261528 (E_RNA) where: Base-Base interactions energy: -458.516 where: short stacking energy: -207.600 Base-Backbone interact. energy: -0.158 local terms energy: -210.587311 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -620.894790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.894790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.894790 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -198.163 Base-Backbone interact. energy: -0.454 local terms energy: -206.581541 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -627.525416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.525416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.525416 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -207.933 Base-Backbone interact. energy: -1.389 local terms energy: -181.909378 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -548.671070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671070 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -168.122 Base-Backbone interact. energy: 2.692 local terms energy: -186.474428 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -509.139319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.139319 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -156.661 Base-Backbone interact. energy: -1.432 local terms energy: -160.207398 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -900.500135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.500135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.500135 (E_RNA) where: Base-Base interactions energy: -654.753 where: short stacking energy: -253.935 Base-Backbone interact. energy: -1.861 local terms energy: -243.885859 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -65.420 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -871.952614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.952614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.952614 (E_RNA) where: Base-Base interactions energy: -610.893 where: short stacking energy: -263.997 Base-Backbone interact. energy: -0.432 local terms energy: -260.627280 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -830.544584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.544584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.544584 (E_RNA) where: Base-Base interactions energy: -601.510 where: short stacking energy: -240.634 Base-Backbone interact. energy: -2.413 local terms energy: -226.622054 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -63.226 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -785.762314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.762314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.762314 (E_RNA) where: Base-Base interactions energy: -549.402 where: short stacking energy: -246.598 Base-Backbone interact. energy: 0.465 local terms energy: -236.825369 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -795.898976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.898976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.898976 (E_RNA) where: Base-Base interactions energy: -555.960 where: short stacking energy: -246.353 Base-Backbone interact. energy: 1.136 local terms energy: -241.074945 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -74.068 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -692.506493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.506493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.506493 (E_RNA) where: Base-Base interactions energy: -487.863 where: short stacking energy: -212.301 Base-Backbone interact. energy: -1.636 local terms energy: -203.007579 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -714.551022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.551022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.551022 (E_RNA) where: Base-Base interactions energy: -512.649 where: short stacking energy: -212.594 Base-Backbone interact. energy: -1.084 local terms energy: -200.817428 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -605.340283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340283 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -182.050 Base-Backbone interact. energy: 4.492 local terms energy: -210.181273 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -532.070344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070344 (E_RNA) where: Base-Base interactions energy: -342.084 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.706 local terms energy: -189.280873 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -37.125 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -535.404234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.404234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404234 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.230 local terms energy: -169.440659 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -894.892046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.892046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.892046 (E_RNA) where: Base-Base interactions energy: -646.843 where: short stacking energy: -251.358 Base-Backbone interact. energy: -2.260 local terms energy: -245.789163 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -66.224 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -868.728692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.728692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.728692 (E_RNA) where: Base-Base interactions energy: -608.397 where: short stacking energy: -264.178 Base-Backbone interact. energy: -0.962 local terms energy: -259.369943 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -75.653 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -843.080422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.080422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.080422 (E_RNA) where: Base-Base interactions energy: -600.539 where: short stacking energy: -237.956 Base-Backbone interact. energy: 0.334 local terms energy: -242.875767 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -66.891 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -796.780338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.780338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.780338 (E_RNA) where: Base-Base interactions energy: -564.360 where: short stacking energy: -246.132 Base-Backbone interact. energy: -0.539 local terms energy: -231.881462 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -801.609981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.609981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.609981 (E_RNA) where: Base-Base interactions energy: -571.496 where: short stacking energy: -264.226 Base-Backbone interact. energy: -0.058 local terms energy: -230.056313 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -711.456939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.456939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.456939 (E_RNA) where: Base-Base interactions energy: -492.171 where: short stacking energy: -206.473 Base-Backbone interact. energy: -0.661 local terms energy: -218.625340 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -53.680 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -738.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.184522 (E_RNA) where: Base-Base interactions energy: -504.297 where: short stacking energy: -218.144 Base-Backbone interact. energy: -0.785 local terms energy: -233.102714 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -586.642328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642328 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -166.063 Base-Backbone interact. energy: -1.332 local terms energy: -186.733429 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -45.032 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -549.300840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.300840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300840 (E_RNA) where: Base-Base interactions energy: -362.604 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.241 local terms energy: -186.456629 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -44.127 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: 311 Temperature: 1.350000 Total energy: -497.872602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.872602 (E_RNA) where: Base-Base interactions energy: -331.275 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.428 local terms energy: -166.169338 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -901.928844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.928844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.928844 (E_RNA) where: Base-Base interactions energy: -654.280 where: short stacking energy: -246.521 Base-Backbone interact. energy: -1.265 local terms energy: -246.384354 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -60.018 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -871.838671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.838671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.838671 (E_RNA) where: Base-Base interactions energy: -621.044 where: short stacking energy: -266.162 Base-Backbone interact. energy: -1.666 local terms energy: -249.129468 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -74.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -840.327010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.327010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.327010 (E_RNA) where: Base-Base interactions energy: -591.883 where: short stacking energy: -253.050 Base-Backbone interact. energy: -1.938 local terms energy: -246.506412 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -798.595210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.595210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.595210 (E_RNA) where: Base-Base interactions energy: -562.066 where: short stacking energy: -246.123 Base-Backbone interact. energy: -1.820 local terms energy: -234.708764 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -63.901 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: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -782.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.841888 (E_RNA) where: Base-Base interactions energy: -539.719 where: short stacking energy: -247.145 Base-Backbone interact. energy: 0.433 local terms energy: -243.556337 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -74.208 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -744.809671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.809671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.809671 (E_RNA) where: Base-Base interactions energy: -530.683 where: short stacking energy: -220.193 Base-Backbone interact. energy: -1.431 local terms energy: -212.695729 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -718.751843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.751843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.751843 (E_RNA) where: Base-Base interactions energy: -503.625 where: short stacking energy: -216.335 Base-Backbone interact. energy: -0.182 local terms energy: -214.944494 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -60.727 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -583.765191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765191 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -179.140 Base-Backbone interact. energy: -0.522 local terms energy: -175.076580 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -495.767523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.767523 (E_RNA) where: Base-Base interactions energy: -336.118 where: short stacking energy: -161.299 Base-Backbone interact. energy: 1.650 local terms energy: -161.298948 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -32.519 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -538.991242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.991242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.991242 (E_RNA) where: Base-Base interactions energy: -355.197 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.260 local terms energy: -183.534460 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -32.669 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -900.976420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.976420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.976420 (E_RNA) where: Base-Base interactions energy: -653.201 where: short stacking energy: -252.811 Base-Backbone interact. energy: 1.188 local terms energy: -248.963071 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -67.260 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -877.412172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.412172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.412172 (E_RNA) where: Base-Base interactions energy: -615.428 where: short stacking energy: -278.136 Base-Backbone interact. energy: -1.082 local terms energy: -260.902379 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -73.865 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -820.556587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.556587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.556587 (E_RNA) where: Base-Base interactions energy: -582.365 where: short stacking energy: -244.469 Base-Backbone interact. energy: -0.628 local terms energy: -237.563655 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -67.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -797.559977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.559977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.559977 (E_RNA) where: Base-Base interactions energy: -551.635 where: short stacking energy: -250.218 Base-Backbone interact. energy: -0.989 local terms energy: -244.936351 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -74.061 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -787.738717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.738717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.738717 (E_RNA) where: Base-Base interactions energy: -555.785 where: short stacking energy: -245.666 Base-Backbone interact. energy: 0.094 local terms energy: -232.047625 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -735.757381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.757381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.757381 (E_RNA) where: Base-Base interactions energy: -523.466 where: short stacking energy: -225.570 Base-Backbone interact. energy: -0.896 local terms energy: -211.395582 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -58.874 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -730.397580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.397580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.397580 (E_RNA) where: Base-Base interactions energy: -519.753 where: short stacking energy: -223.647 Base-Backbone interact. energy: -0.516 local terms energy: -210.127942 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -596.268572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268572 (E_RNA) where: Base-Base interactions energy: -393.890 where: short stacking energy: -181.132 Base-Backbone interact. energy: -1.743 local terms energy: -200.635148 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -509.726549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.726549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726549 (E_RNA) where: Base-Base interactions energy: -339.812 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.610 local terms energy: -169.304506 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -522.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305040 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.434 local terms energy: -176.840233 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -884.815996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.815996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.815996 (E_RNA) where: Base-Base interactions energy: -621.500 where: short stacking energy: -285.934 Base-Backbone interact. energy: -1.264 local terms energy: -262.051920 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -866.135418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.135418 (E_RNA) where: Base-Base interactions energy: -643.442 where: short stacking energy: -250.085 Base-Backbone interact. energy: -0.561 local terms energy: -222.132333 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -818.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.391637 (E_RNA) where: Base-Base interactions energy: -595.777 where: short stacking energy: -242.486 Base-Backbone interact. energy: 1.308 local terms energy: -223.922022 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -818.752842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.752842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.752842 (E_RNA) where: Base-Base interactions energy: -571.949 where: short stacking energy: -258.629 Base-Backbone interact. energy: -1.359 local terms energy: -245.444535 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -788.833108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.833108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.833108 (E_RNA) where: Base-Base interactions energy: -550.105 where: short stacking energy: -238.608 Base-Backbone interact. energy: -2.218 local terms energy: -236.510122 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -68.728 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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -758.792140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.792140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.792140 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -231.143 Base-Backbone interact. energy: -1.210 local terms energy: -227.693973 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -722.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.514417 (E_RNA) where: Base-Base interactions energy: -533.331 where: short stacking energy: -220.800 Base-Backbone interact. energy: 0.780 local terms energy: -189.963305 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -578.527698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527698 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -185.782 Base-Backbone interact. energy: 1.453 local terms energy: -178.668473 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -522.086982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.086982 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -158.220 Base-Backbone interact. energy: -1.459 local terms energy: -186.003845 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -490.084235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.084235 (E_RNA) where: Base-Base interactions energy: -332.142 where: short stacking energy: -154.565 Base-Backbone interact. energy: -1.524 local terms energy: -156.418927 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -35.089 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -883.660287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.660287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.660287 (E_RNA) where: Base-Base interactions energy: -609.222 where: short stacking energy: -279.931 Base-Backbone interact. energy: -0.402 local terms energy: -274.036803 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -875.122161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.122161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.122161 (E_RNA) where: Base-Base interactions energy: -638.212 where: short stacking energy: -248.895 Base-Backbone interact. energy: -2.246 local terms energy: -234.664616 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -832.055050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.055050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.055050 (E_RNA) where: Base-Base interactions energy: -592.364 where: short stacking energy: -242.739 Base-Backbone interact. energy: -1.948 local terms energy: -237.743029 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -815.811776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.811776 (E_RNA) where: Base-Base interactions energy: -570.281 where: short stacking energy: -268.189 Base-Backbone interact. energy: -0.558 local terms energy: -244.972457 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -78.319 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -807.244628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.244628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.244628 (E_RNA) where: Base-Base interactions energy: -584.573 where: short stacking energy: -246.253 Base-Backbone interact. energy: -1.851 local terms energy: -220.820525 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -63.084 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -738.933097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.933097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.933097 (E_RNA) where: Base-Base interactions energy: -525.482 where: short stacking energy: -218.645 Base-Backbone interact. energy: -1.560 local terms energy: -211.891061 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -706.394242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.394242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.394242 (E_RNA) where: Base-Base interactions energy: -497.279 where: short stacking energy: -205.894 Base-Backbone interact. energy: -1.055 local terms energy: -208.060397 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -59.631 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -599.282800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282800 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -182.752 Base-Backbone interact. energy: -1.546 local terms energy: -186.588687 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -480.367264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.367264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367264 (E_RNA) where: Base-Base interactions energy: -314.808 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.508 local terms energy: -165.050511 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -488.696668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.696668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.696668 (E_RNA) where: Base-Base interactions energy: -324.717 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.496 local terms energy: -163.483144 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -887.437202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.437202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.437202 (E_RNA) where: Base-Base interactions energy: -637.738 where: short stacking energy: -250.202 Base-Backbone interact. energy: -0.590 local terms energy: -249.108748 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -873.776590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.776590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.776590 (E_RNA) where: Base-Base interactions energy: -618.394 where: short stacking energy: -280.039 Base-Backbone interact. energy: -1.469 local terms energy: -253.913272 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -827.040003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.040003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.040003 (E_RNA) where: Base-Base interactions energy: -603.710 where: short stacking energy: -237.917 Base-Backbone interact. energy: 1.291 local terms energy: -224.621048 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -792.157160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.157160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.157160 (E_RNA) where: Base-Base interactions energy: -540.943 where: short stacking energy: -235.860 Base-Backbone interact. energy: -1.113 local terms energy: -250.101987 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -770.062913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.062913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.062913 (E_RNA) where: Base-Base interactions energy: -547.284 where: short stacking energy: -232.421 Base-Backbone interact. energy: 1.720 local terms energy: -224.499505 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -746.447559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.447559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.447559 (E_RNA) where: Base-Base interactions energy: -524.574 where: short stacking energy: -227.045 Base-Backbone interact. energy: -0.812 local terms energy: -221.060996 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -61.079 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -700.157174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.157174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.157174 (E_RNA) where: Base-Base interactions energy: -487.647 where: short stacking energy: -210.836 Base-Backbone interact. energy: -1.175 local terms energy: -211.335532 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -52.777 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -582.063600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063600 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -179.853 Base-Backbone interact. energy: 0.211 local terms energy: -154.134480 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -518.479269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.479269 (E_RNA) where: Base-Base interactions energy: -357.965 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.987 local terms energy: -159.527240 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -28.893 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: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -492.503144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.503144 (E_RNA) where: Base-Base interactions energy: -332.182 where: short stacking energy: -160.448 Base-Backbone interact. energy: -1.148 local terms energy: -159.172928 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -37.284 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -890.605525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.605525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.605525 (E_RNA) where: Base-Base interactions energy: -642.313 where: short stacking energy: -252.906 Base-Backbone interact. energy: -2.151 local terms energy: -246.141263 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -857.313641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.313641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.313641 (E_RNA) where: Base-Base interactions energy: -607.245 where: short stacking energy: -269.898 Base-Backbone interact. energy: -1.639 local terms energy: -248.429549 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -77.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -825.750788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.750788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.750788 (E_RNA) where: Base-Base interactions energy: -603.023 where: short stacking energy: -237.816 Base-Backbone interact. energy: 1.322 local terms energy: -224.049904 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -810.521347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.521347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.521347 (E_RNA) where: Base-Base interactions energy: -581.026 where: short stacking energy: -247.706 Base-Backbone interact. energy: -2.647 local terms energy: -226.849166 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -63.648 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -758.895569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.895569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.895569 (E_RNA) where: Base-Base interactions energy: -534.496 where: short stacking energy: -248.037 Base-Backbone interact. energy: 0.049 local terms energy: -224.448255 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -735.678757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.678757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.678757 (E_RNA) where: Base-Base interactions energy: -509.806 where: short stacking energy: -211.830 Base-Backbone interact. energy: -0.359 local terms energy: -225.513753 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -52.948 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -720.102834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.102834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.102834 (E_RNA) where: Base-Base interactions energy: -525.087 where: short stacking energy: -231.217 Base-Backbone interact. energy: -0.261 local terms energy: -194.754508 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -57.309 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -560.440377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440377 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.525 local terms energy: -184.715741 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -36.655 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -507.749431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749431 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.376 local terms energy: -174.158254 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -446.729559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.729559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.729559 (E_RNA) where: Base-Base interactions energy: -293.170 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.411 local terms energy: -153.148752 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -888.026306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.026306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.026306 (E_RNA) where: Base-Base interactions energy: -645.177 where: short stacking energy: -264.217 Base-Backbone interact. energy: -1.449 local terms energy: -241.399657 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -870.626392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.626392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.626392 (E_RNA) where: Base-Base interactions energy: -607.054 where: short stacking energy: -281.987 Base-Backbone interact. energy: 2.417 local terms energy: -265.990149 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -79.196 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -831.477313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.477313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.477313 (E_RNA) where: Base-Base interactions energy: -596.152 where: short stacking energy: -243.662 Base-Backbone interact. energy: -0.420 local terms energy: -234.905946 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -801.956144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.956144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.956144 (E_RNA) where: Base-Base interactions energy: -561.673 where: short stacking energy: -245.180 Base-Backbone interact. energy: -1.634 local terms energy: -238.649180 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -756.043463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.043463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.043463 (E_RNA) where: Base-Base interactions energy: -528.900 where: short stacking energy: -238.432 Base-Backbone interact. energy: -1.713 local terms energy: -225.430867 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -740.035226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.035226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.035226 (E_RNA) where: Base-Base interactions energy: -505.476 where: short stacking energy: -248.159 Base-Backbone interact. energy: -0.009 local terms energy: -234.550575 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -69.168 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: 318 Temperature: 1.200000 Total energy: -711.700817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.700817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.700817 (E_RNA) where: Base-Base interactions energy: -511.379 where: short stacking energy: -218.121 Base-Backbone interact. energy: -0.491 local terms energy: -199.830652 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -535.700471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.700471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700471 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -169.070 Base-Backbone interact. energy: -2.318 local terms energy: -169.258669 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -500.763625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.763625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.763625 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -147.864 Base-Backbone interact. energy: -1.256 local terms energy: -168.708656 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -502.076690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.076690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076690 (E_RNA) where: Base-Base interactions energy: -340.939 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.506 local terms energy: -160.631143 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -895.631911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.631911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.631911 (E_RNA) where: Base-Base interactions energy: -659.158 where: short stacking energy: -256.133 Base-Backbone interact. energy: -1.308 local terms energy: -235.166106 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -60.746 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -876.148145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.148145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.148145 (E_RNA) where: Base-Base interactions energy: -630.960 where: short stacking energy: -259.618 Base-Backbone interact. energy: -0.115 local terms energy: -245.072566 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -836.123111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.123111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.123111 (E_RNA) where: Base-Base interactions energy: -595.721 where: short stacking energy: -247.281 Base-Backbone interact. energy: -2.174 local terms energy: -238.228351 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -69.694 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -824.243893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.243893 (E_RNA) where: Base-Base interactions energy: -597.757 where: short stacking energy: -272.141 Base-Backbone interact. energy: -1.481 local terms energy: -225.005489 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -70.744 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -776.717527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.717527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.717527 (E_RNA) where: Base-Base interactions energy: -551.805 where: short stacking energy: -240.806 Base-Backbone interact. energy: -1.171 local terms energy: -223.741187 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -64.867 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: 319 Temperature: 1.150000 Total energy: -727.674057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.674057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.674057 (E_RNA) where: Base-Base interactions energy: -509.222 where: short stacking energy: -227.500 Base-Backbone interact. energy: 0.393 local terms energy: -218.844835 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -696.957759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.957759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.957759 (E_RNA) where: Base-Base interactions energy: -486.398 where: short stacking energy: -197.355 Base-Backbone interact. energy: -0.976 local terms energy: -209.583813 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -579.540531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.540531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540531 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -183.584 Base-Backbone interact. energy: -0.837 local terms energy: -198.707021 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -38.398 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -586.734001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734001 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -172.696 Base-Backbone interact. energy: -1.175 local terms energy: -177.976011 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -469.545115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545115 (E_RNA) where: Base-Base interactions energy: -300.709 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.564 local terms energy: -168.271481 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -25.924 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: 320 Temperature: 0.900000 Total energy: -882.271793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.271793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.271793 (E_RNA) where: Base-Base interactions energy: -625.815 where: short stacking energy: -277.146 Base-Backbone interact. energy: -0.794 local terms energy: -255.663186 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -77.868 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -864.211725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.211725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.211725 (E_RNA) where: Base-Base interactions energy: -626.036 where: short stacking energy: -246.973 Base-Backbone interact. energy: -0.914 local terms energy: -237.261296 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -861.051240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.051240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.051240 (E_RNA) where: Base-Base interactions energy: -608.919 where: short stacking energy: -266.614 Base-Backbone interact. energy: -1.115 local terms energy: -251.017562 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -70.369 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -819.410226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.410226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.410226 (E_RNA) where: Base-Base interactions energy: -587.236 where: short stacking energy: -236.048 Base-Backbone interact. energy: -0.663 local terms energy: -231.511052 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -758.930563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.930563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.930563 (E_RNA) where: Base-Base interactions energy: -530.139 where: short stacking energy: -223.814 Base-Backbone interact. energy: -0.482 local terms energy: -228.309852 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -740.063818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.063818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.063818 (E_RNA) where: Base-Base interactions energy: -526.864 where: short stacking energy: -245.949 Base-Backbone interact. energy: -0.319 local terms energy: -212.880184 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -72.300 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -713.033452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.033452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.033452 (E_RNA) where: Base-Base interactions energy: -495.809 where: short stacking energy: -215.436 Base-Backbone interact. energy: -0.236 local terms energy: -216.988463 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -574.554338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.554338 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -171.601 Base-Backbone interact. energy: 1.593 local terms energy: -183.900195 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -597.924776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924776 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -187.643 Base-Backbone interact. energy: -0.911 local terms energy: -189.234808 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -502.284572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284572 (E_RNA) where: Base-Base interactions energy: -335.779 where: short stacking energy: -162.698 Base-Backbone interact. energy: 0.268 local terms energy: -166.773926 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -878.746194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.746194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.746194 (E_RNA) where: Base-Base interactions energy: -619.140 where: short stacking energy: -280.346 Base-Backbone interact. energy: -1.821 local terms energy: -257.785038 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -78.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -886.043173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.043173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.043173 (E_RNA) where: Base-Base interactions energy: -642.038 where: short stacking energy: -257.571 Base-Backbone interact. energy: -2.711 local terms energy: -241.294637 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -62.715 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -829.434879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.434879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.434879 (E_RNA) where: Base-Base interactions energy: -593.070 where: short stacking energy: -257.071 Base-Backbone interact. energy: 0.787 local terms energy: -237.151984 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -65.195 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -787.403848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.403848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.403848 (E_RNA) where: Base-Base interactions energy: -551.627 where: short stacking energy: -230.113 Base-Backbone interact. energy: -0.692 local terms energy: -235.084768 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -812.803752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.803752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.803752 (E_RNA) where: Base-Base interactions energy: -591.240 where: short stacking energy: -244.783 Base-Backbone interact. energy: -0.949 local terms energy: -220.614757 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -67.881 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -734.984263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.984263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.984263 (E_RNA) where: Base-Base interactions energy: -516.136 where: short stacking energy: -220.556 Base-Backbone interact. energy: -0.517 local terms energy: -218.331125 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -716.812489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.812489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.812489 (E_RNA) where: Base-Base interactions energy: -511.527 where: short stacking energy: -209.663 Base-Backbone interact. energy: -0.715 local terms energy: -204.570250 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -580.751328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751328 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -164.428 Base-Backbone interact. energy: -1.328 local terms energy: -176.572333 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -31.362 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -549.663344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663344 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.235 local terms energy: -185.663915 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -460.146515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.146515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.146515 (E_RNA) where: Base-Base interactions energy: -305.950 where: short stacking energy: -131.992 Base-Backbone interact. energy: 2.072 local terms energy: -156.269266 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -23.499 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -909.499410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.499410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.499410 (E_RNA) where: Base-Base interactions energy: -666.512 where: short stacking energy: -266.285 Base-Backbone interact. energy: 0.711 local terms energy: -243.697762 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -63.151 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -870.763177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.763177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.763177 (E_RNA) where: Base-Base interactions energy: -616.316 where: short stacking energy: -275.694 Base-Backbone interact. energy: -1.657 local terms energy: -252.790628 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -806.039049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.039049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.039049 (E_RNA) where: Base-Base interactions energy: -570.855 where: short stacking energy: -264.100 Base-Backbone interact. energy: -0.020 local terms energy: -235.164558 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -70.321 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -824.275790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.275790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.275790 (E_RNA) where: Base-Base interactions energy: -579.284 where: short stacking energy: -257.379 Base-Backbone interact. energy: 1.821 local terms energy: -246.812622 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -804.514733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.514733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.514733 (E_RNA) where: Base-Base interactions energy: -573.465 where: short stacking energy: -227.478 Base-Backbone interact. energy: -1.060 local terms energy: -229.989512 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -64.044 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: 322 Temperature: 1.150000 Total energy: -735.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.881952 (E_RNA) where: Base-Base interactions energy: -514.385 where: short stacking energy: -226.135 Base-Backbone interact. energy: -0.981 local terms energy: -220.515743 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -60.137 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: 322 Temperature: 1.200000 Total energy: -710.833589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.833589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.833589 (E_RNA) where: Base-Base interactions energy: -504.546 where: short stacking energy: -227.262 Base-Backbone interact. energy: -1.756 local terms energy: -204.531304 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -609.390196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390196 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -182.018 Base-Backbone interact. energy: 1.330 local terms energy: -182.910807 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -569.429307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.429307 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -183.004 Base-Backbone interact. energy: 0.368 local terms energy: -179.444197 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -476.439799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.439799 (E_RNA) where: Base-Base interactions energy: -315.632 where: short stacking energy: -154.196 Base-Backbone interact. energy: 1.108 local terms energy: -161.915645 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -902.379066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.379066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.379066 (E_RNA) where: Base-Base interactions energy: -664.234 where: short stacking energy: -256.284 Base-Backbone interact. energy: -3.370 local terms energy: -234.774799 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -872.569991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.569991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.569991 (E_RNA) where: Base-Base interactions energy: -611.238 where: short stacking energy: -282.653 Base-Backbone interact. energy: -0.660 local terms energy: -260.672522 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -79.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -823.946605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.946605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.946605 (E_RNA) where: Base-Base interactions energy: -574.236 where: short stacking energy: -242.996 Base-Backbone interact. energy: -1.740 local terms energy: -247.970551 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -822.629563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.629563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.629563 (E_RNA) where: Base-Base interactions energy: -578.780 where: short stacking energy: -257.883 Base-Backbone interact. energy: -0.992 local terms energy: -242.857601 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -807.231728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.231728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.231728 (E_RNA) where: Base-Base interactions energy: -582.677 where: short stacking energy: -239.997 Base-Backbone interact. energy: -0.864 local terms energy: -223.690428 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -730.798040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.798040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.798040 (E_RNA) where: Base-Base interactions energy: -500.443 where: short stacking energy: -219.407 Base-Backbone interact. energy: 0.394 local terms energy: -230.749192 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -716.290822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.290822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.290822 (E_RNA) where: Base-Base interactions energy: -502.732 where: short stacking energy: -209.621 Base-Backbone interact. energy: -1.411 local terms energy: -212.146925 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -571.654665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654665 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.597 local terms energy: -171.256210 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -581.992110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992110 (E_RNA) where: Base-Base interactions energy: -391.234 where: short stacking energy: -187.142 Base-Backbone interact. energy: -0.985 local terms energy: -189.772631 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -465.348834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.348834 (E_RNA) where: Base-Base interactions energy: -291.358 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.318 local terms energy: -173.673395 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -30.564 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -907.964751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.964751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.964751 (E_RNA) where: Base-Base interactions energy: -668.057 where: short stacking energy: -260.272 Base-Backbone interact. energy: -0.017 local terms energy: -239.890684 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -66.768 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -860.502765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.502765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.502765 (E_RNA) where: Base-Base interactions energy: -609.386 where: short stacking energy: -256.986 Base-Backbone interact. energy: -1.571 local terms energy: -249.545648 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -74.920 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -824.802455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.802455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.802455 (E_RNA) where: Base-Base interactions energy: -582.961 where: short stacking energy: -251.533 Base-Backbone interact. energy: -0.996 local terms energy: -240.844886 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -821.164295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.164295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.164295 (E_RNA) where: Base-Base interactions energy: -586.164 where: short stacking energy: -249.006 Base-Backbone interact. energy: 6.373 local terms energy: -241.372951 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -796.802126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.802126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.802126 (E_RNA) where: Base-Base interactions energy: -557.003 where: short stacking energy: -252.783 Base-Backbone interact. energy: -0.313 local terms energy: -239.486191 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -775.299556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.299556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.299556 (E_RNA) where: Base-Base interactions energy: -562.683 where: short stacking energy: -226.294 Base-Backbone interact. energy: -0.381 local terms energy: -212.235908 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -64.940 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -722.782410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.782410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.782410 (E_RNA) where: Base-Base interactions energy: -499.635 where: short stacking energy: -209.101 Base-Backbone interact. energy: -0.128 local terms energy: -223.019494 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -566.569080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569080 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -171.229 Base-Backbone interact. energy: 0.185 local terms energy: -159.915859 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -585.913534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913534 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.817 local terms energy: -201.386842 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -457.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.979787 (E_RNA) where: Base-Base interactions energy: -300.332 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.173 local terms energy: -157.474704 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -22.052 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -900.237281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.237281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.237281 (E_RNA) where: Base-Base interactions energy: -653.163 where: short stacking energy: -262.468 Base-Backbone interact. energy: -1.272 local terms energy: -245.802103 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -64.774 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: 325 Temperature: 0.950000 Total energy: -866.645086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.645086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.645086 (E_RNA) where: Base-Base interactions energy: -607.325 where: short stacking energy: -274.634 Base-Backbone interact. energy: -0.828 local terms energy: -258.492003 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -821.698264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.698264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.698264 (E_RNA) where: Base-Base interactions energy: -580.079 where: short stacking energy: -249.244 Base-Backbone interact. energy: -0.467 local terms energy: -241.152274 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -802.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.822386 (E_RNA) where: Base-Base interactions energy: -560.753 where: short stacking energy: -259.200 Base-Backbone interact. energy: -0.052 local terms energy: -242.017368 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -792.377430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.377430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.377430 (E_RNA) where: Base-Base interactions energy: -563.435 where: short stacking energy: -246.742 Base-Backbone interact. energy: -0.624 local terms energy: -228.318506 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -806.188519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.188519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.188519 (E_RNA) where: Base-Base interactions energy: -592.346 where: short stacking energy: -251.705 Base-Backbone interact. energy: -0.580 local terms energy: -213.261802 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -64.177 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -705.598918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.598918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.598918 (E_RNA) where: Base-Base interactions energy: -496.076 where: short stacking energy: -210.579 Base-Backbone interact. energy: -0.593 local terms energy: -208.930231 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -622.247584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.247584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.247584 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -202.725 Base-Backbone interact. energy: 0.012 local terms energy: -181.720733 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -45.319 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: 325 Temperature: 1.300000 Total energy: -570.205377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.205377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205377 (E_RNA) where: Base-Base interactions energy: -388.816 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.179 local terms energy: -181.210384 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -38.911 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -450.723566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723566 (E_RNA) where: Base-Base interactions energy: -299.977 where: short stacking energy: -134.262 Base-Backbone interact. energy: 4.173 local terms energy: -154.919884 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -904.641819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.641819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.641819 (E_RNA) where: Base-Base interactions energy: -655.674 where: short stacking energy: -250.280 Base-Backbone interact. energy: -0.595 local terms energy: -248.373196 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -870.059123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.059123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.059123 (E_RNA) where: Base-Base interactions energy: -602.846 where: short stacking energy: -267.141 Base-Backbone interact. energy: -1.787 local terms energy: -265.426082 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -79.837 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -812.119674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.119674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.119674 (E_RNA) where: Base-Base interactions energy: -572.361 where: short stacking energy: -248.055 Base-Backbone interact. energy: -1.143 local terms energy: -238.616395 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -774.085295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.085295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.085295 (E_RNA) where: Base-Base interactions energy: -543.800 where: short stacking energy: -257.491 Base-Backbone interact. energy: -1.346 local terms energy: -228.939146 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -63.669 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -822.335736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.335736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.335736 (E_RNA) where: Base-Base interactions energy: -577.589 where: short stacking energy: -241.856 Base-Backbone interact. energy: -2.209 local terms energy: -242.537722 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -757.429784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.429784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.429784 (E_RNA) where: Base-Base interactions energy: -547.557 where: short stacking energy: -244.635 Base-Backbone interact. energy: -0.957 local terms energy: -208.915747 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -63.571 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -712.758473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.758473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.758473 (E_RNA) where: Base-Base interactions energy: -501.634 where: short stacking energy: -216.020 Base-Backbone interact. energy: -1.372 local terms energy: -209.752213 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -600.511768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511768 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -191.922 Base-Backbone interact. energy: -0.285 local terms energy: -178.093629 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -580.093767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.093767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093767 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.853 local terms energy: -175.258601 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -473.452828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.452828 (E_RNA) where: Base-Base interactions energy: -304.694 where: short stacking energy: -134.940 Base-Backbone interact. energy: -1.561 local terms energy: -167.197444 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -24.886 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -899.123166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.123166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.123166 (E_RNA) where: Base-Base interactions energy: -649.468 where: short stacking energy: -251.125 Base-Backbone interact. energy: -2.358 local terms energy: -247.297266 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -868.190613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.190613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.190613 (E_RNA) where: Base-Base interactions energy: -612.759 where: short stacking energy: -265.679 Base-Backbone interact. energy: -1.000 local terms energy: -254.431917 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -77.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -814.669835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.669835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.669835 (E_RNA) where: Base-Base interactions energy: -567.249 where: short stacking energy: -241.207 Base-Backbone interact. energy: 0.158 local terms energy: -247.578448 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -64.811 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -823.846123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.846123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.846123 (E_RNA) where: Base-Base interactions energy: -590.706 where: short stacking energy: -242.596 Base-Backbone interact. energy: -1.866 local terms energy: -231.273548 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -738.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.519734 (E_RNA) where: Base-Base interactions energy: -507.757 where: short stacking energy: -229.630 Base-Backbone interact. energy: -1.043 local terms energy: -229.719256 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -63.026 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -747.246226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.246226 (E_RNA) where: Base-Base interactions energy: -514.185 where: short stacking energy: -229.551 Base-Backbone interact. energy: -0.830 local terms energy: -232.232120 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -738.589318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.589318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.589318 (E_RNA) where: Base-Base interactions energy: -518.786 where: short stacking energy: -218.185 Base-Backbone interact. energy: 0.828 local terms energy: -220.631349 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -591.284534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.284534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284534 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -173.482 Base-Backbone interact. energy: -1.105 local terms energy: -175.095767 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -42.677 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: 327 Temperature: 1.300000 Total energy: -571.641806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.641806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641806 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.880 local terms energy: -165.638892 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -496.993287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993287 (E_RNA) where: Base-Base interactions energy: -316.704 where: short stacking energy: -138.947 Base-Backbone interact. energy: 0.840 local terms energy: -181.129280 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -898.391762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.391762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.391762 (E_RNA) where: Base-Base interactions energy: -659.986 where: short stacking energy: -260.136 Base-Backbone interact. energy: 1.918 local terms energy: -240.323524 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -46.913 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -868.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.398160 (E_RNA) where: Base-Base interactions energy: -613.771 where: short stacking energy: -267.926 Base-Backbone interact. energy: -1.407 local terms energy: -253.220441 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -77.370 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -822.433585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.433585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.433585 (E_RNA) where: Base-Base interactions energy: -590.945 where: short stacking energy: -250.485 Base-Backbone interact. energy: -0.890 local terms energy: -230.598738 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -804.527991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.527991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.527991 (E_RNA) where: Base-Base interactions energy: -567.367 where: short stacking energy: -241.062 Base-Backbone interact. energy: -0.456 local terms energy: -236.705239 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -66.205 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -761.200265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.200265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.200265 (E_RNA) where: Base-Base interactions energy: -535.942 where: short stacking energy: -225.209 Base-Backbone interact. energy: -1.370 local terms energy: -223.888686 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -726.605232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.605232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.605232 (E_RNA) where: Base-Base interactions energy: -519.770 where: short stacking energy: -232.536 Base-Backbone interact. energy: -1.356 local terms energy: -205.479585 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -744.404677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.404677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.404677 (E_RNA) where: Base-Base interactions energy: -520.093 where: short stacking energy: -240.052 Base-Backbone interact. energy: -0.166 local terms energy: -224.145866 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -584.288072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288072 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -182.597 Base-Backbone interact. energy: -0.532 local terms energy: -180.359361 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.775 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -578.183172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183172 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.962 local terms energy: -164.851940 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -478.177576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.177576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177576 (E_RNA) where: Base-Base interactions energy: -311.933 where: short stacking energy: -150.869 Base-Backbone interact. energy: 3.489 local terms energy: -169.733418 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -27.416 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -892.870249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.870249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.870249 (E_RNA) where: Base-Base interactions energy: -640.525 where: short stacking energy: -252.362 Base-Backbone interact. energy: -0.763 local terms energy: -251.582079 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -59.081 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: 329 Temperature: 0.950000 Total energy: -866.036815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.036815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.036815 (E_RNA) where: Base-Base interactions energy: -616.753 where: short stacking energy: -267.066 Base-Backbone interact. energy: -1.319 local terms energy: -247.965162 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -78.531 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -828.217360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.217360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.217360 (E_RNA) where: Base-Base interactions energy: -602.442 where: short stacking energy: -246.557 Base-Backbone interact. energy: -0.878 local terms energy: -224.897699 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -825.601371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.601371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.601371 (E_RNA) where: Base-Base interactions energy: -590.821 where: short stacking energy: -243.656 Base-Backbone interact. energy: -0.444 local terms energy: -234.336222 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -776.572459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.572459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.572459 (E_RNA) where: Base-Base interactions energy: -554.626 where: short stacking energy: -240.230 Base-Backbone interact. energy: -1.501 local terms energy: -220.445626 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -719.967470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.967470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.967470 (E_RNA) where: Base-Base interactions energy: -511.930 where: short stacking energy: -230.492 Base-Backbone interact. energy: -0.870 local terms energy: -207.167936 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -732.631727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.631727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.631727 (E_RNA) where: Base-Base interactions energy: -520.554 where: short stacking energy: -216.491 Base-Backbone interact. energy: 0.036 local terms energy: -212.114363 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -586.915234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915234 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -164.705 Base-Backbone interact. energy: 0.330 local terms energy: -179.446088 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -40.362 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -562.628895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.628895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.628895 (E_RNA) where: Base-Base interactions energy: -389.345 where: short stacking energy: -179.626 Base-Backbone interact. energy: 0.510 local terms energy: -173.794010 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -488.722516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.722516 (E_RNA) where: Base-Base interactions energy: -325.033 where: short stacking energy: -157.706 Base-Backbone interact. energy: 1.837 local terms energy: -165.526367 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -889.462691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.462691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.462691 (E_RNA) where: Base-Base interactions energy: -647.374 where: short stacking energy: -267.383 Base-Backbone interact. energy: -1.368 local terms energy: -240.720682 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -55.901 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -871.346614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.346614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.346614 (E_RNA) where: Base-Base interactions energy: -613.360 where: short stacking energy: -261.602 Base-Backbone interact. energy: -1.255 local terms energy: -256.732407 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -844.849836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.849836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.849836 (E_RNA) where: Base-Base interactions energy: -602.718 where: short stacking energy: -258.573 Base-Backbone interact. energy: -0.718 local terms energy: -241.413606 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -844.759836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.759836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.759836 (E_RNA) where: Base-Base interactions energy: -597.642 where: short stacking energy: -246.561 Base-Backbone interact. energy: -3.339 local terms energy: -243.778646 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -765.303098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.303098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.303098 (E_RNA) where: Base-Base interactions energy: -557.846 where: short stacking energy: -220.334 Base-Backbone interact. energy: -0.378 local terms energy: -207.079168 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -729.466762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.466762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466762 (E_RNA) where: Base-Base interactions energy: -519.417 where: short stacking energy: -244.735 Base-Backbone interact. energy: -0.207 local terms energy: -209.842391 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -728.976755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.976755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.976755 (E_RNA) where: Base-Base interactions energy: -511.017 where: short stacking energy: -227.719 Base-Backbone interact. energy: 0.519 local terms energy: -218.478537 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -640.694997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.694997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.694997 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -203.895 Base-Backbone interact. energy: -0.814 local terms energy: -195.079108 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -537.093261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093261 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.488 local terms energy: -186.570326 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -454.681064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.681064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.681064 (E_RNA) where: Base-Base interactions energy: -299.443 where: short stacking energy: -130.936 Base-Backbone interact. energy: -2.182 local terms energy: -153.056330 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -901.544233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.544233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.544233 (E_RNA) where: Base-Base interactions energy: -653.539 where: short stacking energy: -260.001 Base-Backbone interact. energy: 0.100 local terms energy: -248.104956 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -856.456664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.456664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.456664 (E_RNA) where: Base-Base interactions energy: -614.098 where: short stacking energy: -269.886 Base-Backbone interact. energy: -1.191 local terms energy: -241.168466 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -849.922042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.922042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.922042 (E_RNA) where: Base-Base interactions energy: -610.797 where: short stacking energy: -263.042 Base-Backbone interact. energy: 0.728 local terms energy: -239.853239 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -831.650832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.650832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.650832 (E_RNA) where: Base-Base interactions energy: -594.799 where: short stacking energy: -236.859 Base-Backbone interact. energy: -0.832 local terms energy: -236.019638 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -67.834 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -768.594402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.594402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.594402 (E_RNA) where: Base-Base interactions energy: -549.238 where: short stacking energy: -233.391 Base-Backbone interact. energy: -0.541 local terms energy: -218.814942 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -724.297168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.297168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.297168 (E_RNA) where: Base-Base interactions energy: -497.501 where: short stacking energy: -223.824 Base-Backbone interact. energy: -0.867 local terms energy: -225.930009 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -58.807 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -759.139421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.139421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.139421 (E_RNA) where: Base-Base interactions energy: -546.050 where: short stacking energy: -231.941 Base-Backbone interact. energy: -0.053 local terms energy: -213.036255 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -622.295971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.295971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.295971 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -197.673 Base-Backbone interact. energy: -1.061 local terms energy: -187.367145 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -538.328779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328779 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -160.493 Base-Backbone interact. energy: -2.656 local terms energy: -160.238738 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -498.737197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.737197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737197 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -141.597 Base-Backbone interact. energy: 0.210 local terms energy: -172.109443 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -27.585 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -888.052329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.052329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.052329 (E_RNA) where: Base-Base interactions energy: -619.609 where: short stacking energy: -272.285 Base-Backbone interact. energy: -0.799 local terms energy: -267.644725 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -870.442356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.442356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.442356 (E_RNA) where: Base-Base interactions energy: -624.369 where: short stacking energy: -255.026 Base-Backbone interact. energy: -1.306 local terms energy: -244.767354 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -65.323 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -856.353694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.353694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.353694 (E_RNA) where: Base-Base interactions energy: -623.598 where: short stacking energy: -259.566 Base-Backbone interact. energy: -1.868 local terms energy: -230.887611 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -65.200 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: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -835.226620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.226620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.226620 (E_RNA) where: Base-Base interactions energy: -597.480 where: short stacking energy: -248.945 Base-Backbone interact. energy: -0.895 local terms energy: -236.851681 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -767.226738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.226738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.226738 (E_RNA) where: Base-Base interactions energy: -540.487 where: short stacking energy: -236.009 Base-Backbone interact. energy: -1.016 local terms energy: -225.723425 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -732.155462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.155462 (E_RNA) where: Base-Base interactions energy: -499.116 where: short stacking energy: -237.300 Base-Backbone interact. energy: -0.279 local terms energy: -232.760182 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -706.631982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.631982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.631982 (E_RNA) where: Base-Base interactions energy: -480.755 where: short stacking energy: -208.660 Base-Backbone interact. energy: -2.064 local terms energy: -223.813943 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -637.813463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.813463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.813463 (E_RNA) where: Base-Base interactions energy: -450.285 where: short stacking energy: -189.317 Base-Backbone interact. energy: -2.381 local terms energy: -185.147775 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -39.792 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -510.778873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.778873 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -150.376 Base-Backbone interact. energy: 0.518 local terms energy: -170.129441 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -482.908770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.908770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908770 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.972 local terms energy: -161.993776 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -887.763065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.763065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.763065 (E_RNA) where: Base-Base interactions energy: -623.659 where: short stacking energy: -272.919 Base-Backbone interact. energy: -0.701 local terms energy: -263.402838 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -75.612 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: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -881.987365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.987365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.987365 (E_RNA) where: Base-Base interactions energy: -635.115 where: short stacking energy: -252.683 Base-Backbone interact. energy: -0.245 local terms energy: -246.627815 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -65.017 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -841.285437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.285437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.285437 (E_RNA) where: Base-Base interactions energy: -604.369 where: short stacking energy: -252.177 Base-Backbone interact. energy: -0.410 local terms energy: -236.506029 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -66.832 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -839.541173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.541173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.541173 (E_RNA) where: Base-Base interactions energy: -606.818 where: short stacking energy: -254.739 Base-Backbone interact. energy: -3.057 local terms energy: -229.665836 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -70.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -765.672807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.672807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.672807 (E_RNA) where: Base-Base interactions energy: -547.506 where: short stacking energy: -216.353 Base-Backbone interact. energy: -1.538 local terms energy: -216.629201 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -61.990 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -729.886689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.886689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.886689 (E_RNA) where: Base-Base interactions energy: -501.398 where: short stacking energy: -225.914 Base-Backbone interact. energy: -1.179 local terms energy: -227.310226 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -696.785756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.785756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.785756 (E_RNA) where: Base-Base interactions energy: -489.384 where: short stacking energy: -207.932 Base-Backbone interact. energy: 1.116 local terms energy: -208.517780 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -58.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -604.899363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899363 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -177.769 Base-Backbone interact. energy: 1.579 local terms energy: -189.145166 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -555.570976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570976 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.922 local terms energy: -175.340303 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -483.556487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.556487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.556487 (E_RNA) where: Base-Base interactions energy: -323.579 where: short stacking energy: -138.792 Base-Backbone interact. energy: 3.091 local terms energy: -163.068688 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -30.422 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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -900.041543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.041543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.041543 (E_RNA) where: Base-Base interactions energy: -635.159 where: short stacking energy: -279.820 Base-Backbone interact. energy: -0.999 local terms energy: -263.882974 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -81.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -878.980715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.980715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.980715 (E_RNA) where: Base-Base interactions energy: -628.900 where: short stacking energy: -246.045 Base-Backbone interact. energy: -2.484 local terms energy: -247.597227 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -65.188 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -852.901625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.901625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.901625 (E_RNA) where: Base-Base interactions energy: -616.090 where: short stacking energy: -248.892 Base-Backbone interact. energy: -0.449 local terms energy: -236.362572 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -827.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.464088 (E_RNA) where: Base-Base interactions energy: -589.183 where: short stacking energy: -242.770 Base-Backbone interact. energy: -1.928 local terms energy: -236.352725 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -62.161 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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -769.165458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.165458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.165458 (E_RNA) where: Base-Base interactions energy: -544.443 where: short stacking energy: -227.360 Base-Backbone interact. energy: 1.876 local terms energy: -226.597579 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -732.006093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.006093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.006093 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -237.647 Base-Backbone interact. energy: 0.283 local terms energy: -225.041002 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -707.930224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.930224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.930224 (E_RNA) where: Base-Base interactions energy: -512.093 where: short stacking energy: -216.715 Base-Backbone interact. energy: -0.656 local terms energy: -195.181458 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -49.180 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -635.897803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.897803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.897803 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -204.319 Base-Backbone interact. energy: 3.502 local terms energy: -193.647182 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -480.704734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.704734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.704734 (E_RNA) where: Base-Base interactions energy: -313.901 where: short stacking energy: -146.450 Base-Backbone interact. energy: -0.824 local terms energy: -165.980267 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -517.496658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.496658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.496658 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -152.929 Base-Backbone interact. energy: -1.044 local terms energy: -174.563800 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -897.956775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.956775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.956775 (E_RNA) where: Base-Base interactions energy: -650.701 where: short stacking energy: -280.019 Base-Backbone interact. energy: -0.638 local terms energy: -246.618417 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -80.834 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -880.342494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.342494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.342494 (E_RNA) where: Base-Base interactions energy: -633.853 where: short stacking energy: -256.831 Base-Backbone interact. energy: -0.208 local terms energy: -246.281805 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -67.218 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -862.715249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.715249 (E_RNA) where: Base-Base interactions energy: -636.146 where: short stacking energy: -239.448 Base-Backbone interact. energy: -1.530 local terms energy: -225.038493 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -58.809 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -819.817394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.817394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.817394 (E_RNA) where: Base-Base interactions energy: -584.644 where: short stacking energy: -250.671 Base-Backbone interact. energy: -1.558 local terms energy: -233.615272 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -768.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.493526 (E_RNA) where: Base-Base interactions energy: -550.979 where: short stacking energy: -236.266 Base-Backbone interact. energy: -0.683 local terms energy: -216.832023 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -60.601 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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -756.163606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.163606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.163606 (E_RNA) where: Base-Base interactions energy: -529.544 where: short stacking energy: -224.251 Base-Backbone interact. energy: 1.218 local terms energy: -227.837657 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -717.117867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.117867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.117867 (E_RNA) where: Base-Base interactions energy: -508.342 where: short stacking energy: -219.492 Base-Backbone interact. energy: 0.088 local terms energy: -208.863959 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -56.914 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -610.737898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.737898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.737898 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -180.564 Base-Backbone interact. energy: -1.038 local terms energy: -186.636605 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -500.035839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.035839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035839 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.042 local terms energy: -162.902750 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -35.008 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -519.971640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.971640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.971640 (E_RNA) where: Base-Base interactions energy: -348.360 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.621 local terms energy: -170.991432 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -893.588505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.588505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.588505 (E_RNA) where: Base-Base interactions energy: -632.131 where: short stacking energy: -275.108 Base-Backbone interact. energy: -0.800 local terms energy: -260.658033 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -872.581378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.581378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.581378 (E_RNA) where: Base-Base interactions energy: -634.099 where: short stacking energy: -254.798 Base-Backbone interact. energy: -1.738 local terms energy: -236.744310 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -857.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.412974 (E_RNA) where: Base-Base interactions energy: -609.636 where: short stacking energy: -236.970 Base-Backbone interact. energy: -0.565 local terms energy: -247.211972 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -805.100368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.100368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.100368 (E_RNA) where: Base-Base interactions energy: -575.774 where: short stacking energy: -251.650 Base-Backbone interact. energy: -0.247 local terms energy: -229.080205 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -771.068609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.068609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.068609 (E_RNA) where: Base-Base interactions energy: -534.070 where: short stacking energy: -220.813 Base-Backbone interact. energy: -1.092 local terms energy: -235.906432 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -62.660 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -758.056051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.056051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.056051 (E_RNA) where: Base-Base interactions energy: -526.852 where: short stacking energy: -225.430 Base-Backbone interact. energy: -0.579 local terms energy: -230.625095 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -714.166452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.166452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.166452 (E_RNA) where: Base-Base interactions energy: -485.803 where: short stacking energy: -222.424 Base-Backbone interact. energy: -0.346 local terms energy: -228.017373 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -65.132 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -629.362725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.362725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.362725 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -179.676 Base-Backbone interact. energy: 0.160 local terms energy: -196.257217 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -521.839845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.839845 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -170.959 Base-Backbone interact. energy: 0.678 local terms energy: -165.127901 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -530.747274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.747274 (E_RNA) where: Base-Base interactions energy: -355.450 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.703 local terms energy: -174.594086 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -24.465 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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -900.499804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.499804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.499804 (E_RNA) where: Base-Base interactions energy: -639.026 where: short stacking energy: -276.719 Base-Backbone interact. energy: -0.615 local terms energy: -260.858634 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -863.909628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.909628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.909628 (E_RNA) where: Base-Base interactions energy: -614.043 where: short stacking energy: -254.488 Base-Backbone interact. energy: -0.976 local terms energy: -248.890056 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -68.817 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -859.215413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.215413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.215413 (E_RNA) where: Base-Base interactions energy: -624.203 where: short stacking energy: -249.323 Base-Backbone interact. energy: -1.391 local terms energy: -233.621764 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -64.062 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -812.687704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.687704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.687704 (E_RNA) where: Base-Base interactions energy: -565.261 where: short stacking energy: -246.350 Base-Backbone interact. energy: -1.489 local terms energy: -245.937637 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -743.982913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.982913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.982913 (E_RNA) where: Base-Base interactions energy: -526.138 where: short stacking energy: -228.051 Base-Backbone interact. energy: -0.197 local terms energy: -217.648151 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -757.849790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.849790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.849790 (E_RNA) where: Base-Base interactions energy: -533.512 where: short stacking energy: -246.561 Base-Backbone interact. energy: -0.798 local terms energy: -223.539550 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -62.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -730.171470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.171470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.171470 (E_RNA) where: Base-Base interactions energy: -525.295 where: short stacking energy: -234.126 Base-Backbone interact. energy: -0.378 local terms energy: -204.498973 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -57.488 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -628.110896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.110896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.110896 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -200.800 Base-Backbone interact. energy: 0.620 local terms energy: -182.788026 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -478.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.140323 (E_RNA) where: Base-Base interactions energy: -307.608 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.426 local terms energy: -170.106504 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -483.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.401145 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -142.475 Base-Backbone interact. energy: 0.605 local terms energy: -160.552201 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -22.235 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -897.787260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.787260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.787260 (E_RNA) where: Base-Base interactions energy: -635.245 where: short stacking energy: -278.386 Base-Backbone interact. energy: -0.980 local terms energy: -261.561950 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -77.709 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -871.383264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.383264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.383264 (E_RNA) where: Base-Base interactions energy: -630.477 where: short stacking energy: -264.067 Base-Backbone interact. energy: 0.399 local terms energy: -241.305580 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -850.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.779163 (E_RNA) where: Base-Base interactions energy: -605.550 where: short stacking energy: -264.418 Base-Backbone interact. energy: -1.001 local terms energy: -244.228456 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -74.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -855.591530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.591530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.591530 (E_RNA) where: Base-Base interactions energy: -620.090 where: short stacking energy: -243.415 Base-Backbone interact. energy: -1.382 local terms energy: -234.118855 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -60.016 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -760.604356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.604356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.604356 (E_RNA) where: Base-Base interactions energy: -551.109 where: short stacking energy: -235.084 Base-Backbone interact. energy: 1.113 local terms energy: -210.607961 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -62.118 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -734.683127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.683127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.683127 (E_RNA) where: Base-Base interactions energy: -513.160 where: short stacking energy: -222.643 Base-Backbone interact. energy: -1.180 local terms energy: -220.343629 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -726.402007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.402007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.402007 (E_RNA) where: Base-Base interactions energy: -498.415 where: short stacking energy: -220.597 Base-Backbone interact. energy: -1.035 local terms energy: -226.952060 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -604.335618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335618 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -178.942 Base-Backbone interact. energy: -1.078 local terms energy: -184.082904 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -500.824697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.824697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.824697 (E_RNA) where: Base-Base interactions energy: -326.028 where: short stacking energy: -159.279 Base-Backbone interact. energy: 0.545 local terms energy: -175.341723 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -521.527695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.527695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.527695 (E_RNA) where: Base-Base interactions energy: -363.451 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.371 local terms energy: -157.706588 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -893.548022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.548022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.548022 (E_RNA) where: Base-Base interactions energy: -622.958 where: short stacking energy: -277.172 Base-Backbone interact. energy: -2.150 local terms energy: -268.440286 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -868.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.929523 (E_RNA) where: Base-Base interactions energy: -621.173 where: short stacking energy: -262.859 Base-Backbone interact. energy: -1.378 local terms energy: -246.379061 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -840.716086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.716086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.716086 (E_RNA) where: Base-Base interactions energy: -590.540 where: short stacking energy: -265.867 Base-Backbone interact. energy: -0.173 local terms energy: -250.003118 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -72.347 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -826.348171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.348171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.348171 (E_RNA) where: Base-Base interactions energy: -616.083 where: short stacking energy: -233.140 Base-Backbone interact. energy: 0.500 local terms energy: -210.765356 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -772.593846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.593846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.593846 (E_RNA) where: Base-Base interactions energy: -549.944 where: short stacking energy: -253.259 Base-Backbone interact. energy: -1.129 local terms energy: -221.520393 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -62.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -744.715455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.715455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.715455 (E_RNA) where: Base-Base interactions energy: -494.844 where: short stacking energy: -223.946 Base-Backbone interact. energy: -0.197 local terms energy: -249.674695 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -65.432 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: 339 Temperature: 1.200000 Total energy: -723.036528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.036528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.036528 (E_RNA) where: Base-Base interactions energy: -521.225 where: short stacking energy: -221.517 Base-Backbone interact. energy: -1.262 local terms energy: -200.549693 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -647.241214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.241214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.241214 (E_RNA) where: Base-Base interactions energy: -456.573 where: short stacking energy: -215.883 Base-Backbone interact. energy: -1.223 local terms energy: -189.445796 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -508.165433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.165433 (E_RNA) where: Base-Base interactions energy: -340.680 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.738 local terms energy: -166.747139 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -537.916109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916109 (E_RNA) where: Base-Base interactions energy: -362.518 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.540 local terms energy: -174.857646 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -876.007942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.007942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.007942 (E_RNA) where: Base-Base interactions energy: -630.066 where: short stacking energy: -257.347 Base-Backbone interact. energy: -0.838 local terms energy: -245.103676 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -68.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -871.428069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.428069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.428069 (E_RNA) where: Base-Base interactions energy: -609.401 where: short stacking energy: -268.663 Base-Backbone interact. energy: -0.889 local terms energy: -261.137497 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -77.130 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -831.499340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.499340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.499340 (E_RNA) where: Base-Base interactions energy: -597.326 where: short stacking energy: -255.075 Base-Backbone interact. energy: -1.174 local terms energy: -232.999292 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -829.369277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.369277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.369277 (E_RNA) where: Base-Base interactions energy: -616.200 where: short stacking energy: -246.452 Base-Backbone interact. energy: -0.659 local terms energy: -212.510292 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -757.076674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.076674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.076674 (E_RNA) where: Base-Base interactions energy: -522.561 where: short stacking energy: -249.537 Base-Backbone interact. energy: -0.545 local terms energy: -233.970693 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -777.236447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.236447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.236447 (E_RNA) where: Base-Base interactions energy: -565.741 where: short stacking energy: -219.916 Base-Backbone interact. energy: -1.122 local terms energy: -210.373680 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -61.008 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -725.879542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.879542 (E_RNA) where: Base-Base interactions energy: -513.210 where: short stacking energy: -216.368 Base-Backbone interact. energy: 0.028 local terms energy: -212.697566 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -61.674 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -631.052543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.052543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.052543 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -186.037 Base-Backbone interact. energy: -2.046 local terms energy: -192.220694 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -488.660119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.660119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660119 (E_RNA) where: Base-Base interactions energy: -336.608 where: short stacking energy: -162.436 Base-Backbone interact. energy: 2.991 local terms energy: -155.042990 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -27.704 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: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -513.447668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.447668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.447668 (E_RNA) where: Base-Base interactions energy: -348.154 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.708 local terms energy: -164.585992 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -30.992 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: 341 Temperature: 0.900000 Total energy: -882.682674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.682674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.682674 (E_RNA) where: Base-Base interactions energy: -617.529 where: short stacking energy: -263.073 Base-Backbone interact. energy: -1.216 local terms energy: -263.937079 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -74.151 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -889.077028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.077028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.077028 (E_RNA) where: Base-Base interactions energy: -624.916 where: short stacking energy: -274.541 Base-Backbone interact. energy: -0.232 local terms energy: -263.929888 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -85.758 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -835.946395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.946395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.946395 (E_RNA) where: Base-Base interactions energy: -614.676 where: short stacking energy: -255.377 Base-Backbone interact. energy: -1.117 local terms energy: -220.153191 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -837.867449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.867449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.867449 (E_RNA) where: Base-Base interactions energy: -607.378 where: short stacking energy: -236.345 Base-Backbone interact. energy: -3.815 local terms energy: -226.674414 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -61.652 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -767.963060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.963060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.963060 (E_RNA) where: Base-Base interactions energy: -529.341 where: short stacking energy: -239.482 Base-Backbone interact. energy: -0.200 local terms energy: -238.422046 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -777.479449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.479449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.479449 (E_RNA) where: Base-Base interactions energy: -562.096 where: short stacking energy: -226.396 Base-Backbone interact. energy: -0.689 local terms energy: -214.694981 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -710.219124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.219124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.219124 (E_RNA) where: Base-Base interactions energy: -504.397 where: short stacking energy: -219.857 Base-Backbone interact. energy: -0.523 local terms energy: -205.298970 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -620.984751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.984751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.984751 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -183.002 Base-Backbone interact. energy: 1.918 local terms energy: -186.672667 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -526.993677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993677 (E_RNA) where: Base-Base interactions energy: -348.692 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.349 local terms energy: -177.952880 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -501.494359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.494359 (E_RNA) where: Base-Base interactions energy: -349.922 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.775 local terms energy: -150.797601 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -887.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.103345 (E_RNA) where: Base-Base interactions energy: -620.438 where: short stacking energy: -282.018 Base-Backbone interact. energy: -0.016 local terms energy: -266.649198 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -80.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -863.287652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.287652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.287652 (E_RNA) where: Base-Base interactions energy: -624.122 where: short stacking energy: -257.287 Base-Backbone interact. energy: -1.257 local terms energy: -237.908987 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -861.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.137535 (E_RNA) where: Base-Base interactions energy: -627.309 where: short stacking energy: -248.044 Base-Backbone interact. energy: -2.757 local terms energy: -231.071798 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -64.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -810.974011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.974011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.974011 (E_RNA) where: Base-Base interactions energy: -572.669 where: short stacking energy: -247.090 Base-Backbone interact. energy: -0.866 local terms energy: -237.439454 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -68.951 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -782.993030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.993030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.993030 (E_RNA) where: Base-Base interactions energy: -573.040 where: short stacking energy: -239.823 Base-Backbone interact. energy: -0.052 local terms energy: -209.901143 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -739.978179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.978179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.978179 (E_RNA) where: Base-Base interactions energy: -510.123 where: short stacking energy: -237.016 Base-Backbone interact. energy: -1.355 local terms energy: -228.499874 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -725.840534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.840534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.840534 (E_RNA) where: Base-Base interactions energy: -531.111 where: short stacking energy: -239.317 Base-Backbone interact. energy: -1.106 local terms energy: -193.624101 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -59.500 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -603.928653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.928653 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -169.432 Base-Backbone interact. energy: -1.869 local terms energy: -178.112928 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -517.585475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585475 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.460 local terms energy: -176.997122 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.846 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: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -501.656987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.656987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656987 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.304 local terms energy: -164.198836 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -31.358 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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -878.837362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.837362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.837362 (E_RNA) where: Base-Base interactions energy: -620.711 where: short stacking energy: -272.542 Base-Backbone interact. energy: -1.056 local terms energy: -257.070373 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -881.625991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.625991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.625991 (E_RNA) where: Base-Base interactions energy: -641.670 where: short stacking energy: -249.024 Base-Backbone interact. energy: -1.007 local terms energy: -238.948881 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -63.039 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -851.675290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.675290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.675290 (E_RNA) where: Base-Base interactions energy: -605.565 where: short stacking energy: -256.262 Base-Backbone interact. energy: -1.159 local terms energy: -244.950808 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -821.322539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.322539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.322539 (E_RNA) where: Base-Base interactions energy: -574.727 where: short stacking energy: -254.266 Base-Backbone interact. energy: -0.354 local terms energy: -246.242094 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -785.393352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.393352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.393352 (E_RNA) where: Base-Base interactions energy: -557.178 where: short stacking energy: -226.530 Base-Backbone interact. energy: -1.865 local terms energy: -226.350642 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -731.300139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.300139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.300139 (E_RNA) where: Base-Base interactions energy: -504.996 where: short stacking energy: -233.454 Base-Backbone interact. energy: -0.135 local terms energy: -226.169373 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -726.154564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.154564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.154564 (E_RNA) where: Base-Base interactions energy: -508.113 where: short stacking energy: -229.796 Base-Backbone interact. energy: -1.424 local terms energy: -216.617445 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -676.589135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.589135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.589135 (E_RNA) where: Base-Base interactions energy: -479.067 where: short stacking energy: -194.314 Base-Backbone interact. energy: -0.814 local terms energy: -196.707219 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -460.908474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908474 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -156.290 Base-Backbone interact. energy: 0.483 local terms energy: -148.811910 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -496.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.573312 (E_RNA) where: Base-Base interactions energy: -321.256 where: short stacking energy: -143.518 Base-Backbone interact. energy: -2.421 local terms energy: -172.896493 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -895.694880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.694880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.694880 (E_RNA) where: Base-Base interactions energy: -647.448 where: short stacking energy: -254.190 Base-Backbone interact. energy: -1.788 local terms energy: -246.459170 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -63.650 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: 344 Temperature: 0.950000 Total energy: -879.701974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.701974 (E_RNA) where: Base-Base interactions energy: -612.717 where: short stacking energy: -271.367 Base-Backbone interact. energy: -0.813 local terms energy: -266.172042 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -832.439890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.439890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.439890 (E_RNA) where: Base-Base interactions energy: -594.123 where: short stacking energy: -253.689 Base-Backbone interact. energy: -2.913 local terms energy: -235.403856 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -831.954769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.954769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.954769 (E_RNA) where: Base-Base interactions energy: -606.805 where: short stacking energy: -246.682 Base-Backbone interact. energy: -1.242 local terms energy: -223.908095 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -67.641 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -739.271597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.271597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.271597 (E_RNA) where: Base-Base interactions energy: -523.841 where: short stacking energy: -225.205 Base-Backbone interact. energy: -0.519 local terms energy: -214.911699 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -760.914426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.914426 (E_RNA) where: Base-Base interactions energy: -539.532 where: short stacking energy: -214.455 Base-Backbone interact. energy: -1.387 local terms energy: -219.995063 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -54.674 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -725.232260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.232260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.232260 (E_RNA) where: Base-Base interactions energy: -507.898 where: short stacking energy: -221.239 Base-Backbone interact. energy: -1.406 local terms energy: -215.928534 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -639.739693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.739693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.739693 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -192.457 Base-Backbone interact. energy: -0.384 local terms energy: -198.165239 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -513.629691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629691 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -154.484 Base-Backbone interact. energy: 0.786 local terms energy: -158.330470 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -24.314 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: 344 Temperature: 1.350000 Total energy: -488.281601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.281601 (E_RNA) where: Base-Base interactions energy: -330.093 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.220 local terms energy: -157.968764 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -884.343506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.343506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.343506 (E_RNA) where: Base-Base interactions energy: -648.324 where: short stacking energy: -250.482 Base-Backbone interact. energy: -2.212 local terms energy: -233.807208 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -60.369 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -856.615470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.615470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.615470 (E_RNA) where: Base-Base interactions energy: -603.219 where: short stacking energy: -260.897 Base-Backbone interact. energy: -1.542 local terms energy: -251.854102 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -857.721832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.721832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.721832 (E_RNA) where: Base-Base interactions energy: -601.738 where: short stacking energy: -269.227 Base-Backbone interact. energy: -0.894 local terms energy: -255.090136 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -77.923 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -829.764209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.764209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.764209 (E_RNA) where: Base-Base interactions energy: -598.077 where: short stacking energy: -245.739 Base-Backbone interact. energy: -0.406 local terms energy: -231.281113 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -757.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.588874 (E_RNA) where: Base-Base interactions energy: -527.817 where: short stacking energy: -239.535 Base-Backbone interact. energy: 0.298 local terms energy: -230.069176 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -761.744611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.744611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.744611 (E_RNA) where: Base-Base interactions energy: -528.713 where: short stacking energy: -220.241 Base-Backbone interact. energy: -0.302 local terms energy: -232.730299 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -705.301999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.301999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.301999 (E_RNA) where: Base-Base interactions energy: -491.189 where: short stacking energy: -213.925 Base-Backbone interact. energy: 1.202 local terms energy: -215.314585 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -660.822789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.822789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.822789 (E_RNA) where: Base-Base interactions energy: -455.200 where: short stacking energy: -210.555 Base-Backbone interact. energy: -0.226 local terms energy: -205.396021 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -514.040339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.040339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.040339 (E_RNA) where: Base-Base interactions energy: -340.935 where: short stacking energy: -151.821 Base-Backbone interact. energy: 0.078 local terms energy: -173.183128 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -457.437722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.437722 (E_RNA) where: Base-Base interactions energy: -288.215 where: short stacking energy: -133.514 Base-Backbone interact. energy: -1.024 local terms energy: -168.198193 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -880.947403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.947403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.947403 (E_RNA) where: Base-Base interactions energy: -626.135 where: short stacking energy: -244.390 Base-Backbone interact. energy: -1.819 local terms energy: -252.993597 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -65.782 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -841.795267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.795267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.795267 (E_RNA) where: Base-Base interactions energy: -589.343 where: short stacking energy: -250.950 Base-Backbone interact. energy: -0.726 local terms energy: -251.726241 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -69.645 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -848.285592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.285592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.285592 (E_RNA) where: Base-Base interactions energy: -586.684 where: short stacking energy: -267.380 Base-Backbone interact. energy: 0.361 local terms energy: -261.962654 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -78.949 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -847.071736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.071736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.071736 (E_RNA) where: Base-Base interactions energy: -610.067 where: short stacking energy: -249.586 Base-Backbone interact. energy: 0.877 local terms energy: -237.882128 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -66.706 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -801.048955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.048955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.048955 (E_RNA) where: Base-Base interactions energy: -582.396 where: short stacking energy: -239.151 Base-Backbone interact. energy: -1.676 local terms energy: -216.976323 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -65.020 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -713.378577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.378577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.378577 (E_RNA) where: Base-Base interactions energy: -497.271 where: short stacking energy: -232.011 Base-Backbone interact. energy: 0.227 local terms energy: -216.334646 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -717.101450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.101450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.101450 (E_RNA) where: Base-Base interactions energy: -511.177 where: short stacking energy: -221.579 Base-Backbone interact. energy: -0.508 local terms energy: -205.416263 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -634.327356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.327356 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -177.749 Base-Backbone interact. energy: -1.291 local terms energy: -203.773760 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -476.826076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.826076 (E_RNA) where: Base-Base interactions energy: -327.386 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.419 local terms energy: -149.021618 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -19.979 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -478.418374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.418374 (E_RNA) where: Base-Base interactions energy: -333.275 where: short stacking energy: -151.511 Base-Backbone interact. energy: -2.116 local terms energy: -143.026643 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -22.591 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -891.114322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.114322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.114322 (E_RNA) where: Base-Base interactions energy: -643.381 where: short stacking energy: -255.747 Base-Backbone interact. energy: -1.715 local terms energy: -246.018062 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -66.438 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: 347 Temperature: 0.950000 Total energy: -860.123506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.123506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.123506 (E_RNA) where: Base-Base interactions energy: -606.751 where: short stacking energy: -262.600 Base-Backbone interact. energy: -1.178 local terms energy: -252.194790 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -74.377 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -848.676592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.676592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.676592 (E_RNA) where: Base-Base interactions energy: -610.532 where: short stacking energy: -253.173 Base-Backbone interact. energy: -1.774 local terms energy: -236.371168 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -847.013486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.013486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.013486 (E_RNA) where: Base-Base interactions energy: -598.088 where: short stacking energy: -254.412 Base-Backbone interact. energy: -0.408 local terms energy: -248.517424 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -796.308446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.308446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.308446 (E_RNA) where: Base-Base interactions energy: -575.159 where: short stacking energy: -243.802 Base-Backbone interact. energy: -1.182 local terms energy: -219.967848 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -64.217 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -761.472295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.472295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.472295 (E_RNA) where: Base-Base interactions energy: -525.132 where: short stacking energy: -239.911 Base-Backbone interact. energy: 0.001 local terms energy: -236.341219 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -715.395228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.395228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.395228 (E_RNA) where: Base-Base interactions energy: -516.049 where: short stacking energy: -222.901 Base-Backbone interact. energy: -0.378 local terms energy: -198.967925 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -637.516849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.516849 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -187.074 Base-Backbone interact. energy: -0.837 local terms energy: -198.367252 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -44.978 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -505.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598232 (E_RNA) where: Base-Base interactions energy: -321.402 where: short stacking energy: -148.925 Base-Backbone interact. energy: -1.021 local terms energy: -183.175944 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -32.544 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -493.640781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.640781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640781 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -151.812 Base-Backbone interact. energy: 4.285 local terms energy: -168.675033 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -886.420015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.420015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.420015 (E_RNA) where: Base-Base interactions energy: -640.799 where: short stacking energy: -257.096 Base-Backbone interact. energy: -0.929 local terms energy: -244.692001 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -67.172 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -874.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.612398 (E_RNA) where: Base-Base interactions energy: -607.741 where: short stacking energy: -265.253 Base-Backbone interact. energy: -0.220 local terms energy: -266.651403 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -81.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -844.375154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.375154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.375154 (E_RNA) where: Base-Base interactions energy: -608.319 where: short stacking energy: -267.122 Base-Backbone interact. energy: -2.077 local terms energy: -233.979221 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -816.923833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.923833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.923833 (E_RNA) where: Base-Base interactions energy: -578.320 where: short stacking energy: -253.128 Base-Backbone interact. energy: -3.698 local terms energy: -234.906351 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -792.402723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.402723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.402723 (E_RNA) where: Base-Base interactions energy: -557.292 where: short stacking energy: -231.071 Base-Backbone interact. energy: -0.795 local terms energy: -234.315485 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -804.563435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.563435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.563435 (E_RNA) where: Base-Base interactions energy: -591.467 where: short stacking energy: -241.194 Base-Backbone interact. energy: 2.410 local terms energy: -215.506219 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -65.671 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -731.632061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.632061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.632061 (E_RNA) where: Base-Base interactions energy: -524.238 where: short stacking energy: -223.246 Base-Backbone interact. energy: -0.593 local terms energy: -206.800785 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -624.671603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.671603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.671603 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -191.893 Base-Backbone interact. energy: -1.127 local terms energy: -196.028306 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -502.458893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.458893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.458893 (E_RNA) where: Base-Base interactions energy: -307.974 where: short stacking energy: -152.983 Base-Backbone interact. energy: -1.461 local terms energy: -193.023559 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -489.526499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.526499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.526499 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.607 local terms energy: -172.305289 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -893.743559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.743559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.743559 (E_RNA) where: Base-Base interactions energy: -646.531 where: short stacking energy: -256.073 Base-Backbone interact. energy: 2.493 local terms energy: -249.705362 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -852.056254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.056254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.056254 (E_RNA) where: Base-Base interactions energy: -597.371 where: short stacking energy: -256.152 Base-Backbone interact. energy: -0.846 local terms energy: -253.839915 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -67.192 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -853.735581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.735581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.735581 (E_RNA) where: Base-Base interactions energy: -602.850 where: short stacking energy: -266.269 Base-Backbone interact. energy: -2.205 local terms energy: -248.680568 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -80.409 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: 349 Temperature: 1.050000 Total energy: -835.642405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.642405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.642405 (E_RNA) where: Base-Base interactions energy: -607.514 where: short stacking energy: -251.613 Base-Backbone interact. energy: -1.013 local terms energy: -227.115522 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -797.272109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.272109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.272109 (E_RNA) where: Base-Base interactions energy: -562.202 where: short stacking energy: -255.938 Base-Backbone interact. energy: 0.078 local terms energy: -235.148126 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -794.630832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.630832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.630832 (E_RNA) where: Base-Base interactions energy: -584.743 where: short stacking energy: -231.892 Base-Backbone interact. energy: 2.255 local terms energy: -212.143525 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -60.763 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -721.471127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.471127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.471127 (E_RNA) where: Base-Base interactions energy: -506.597 where: short stacking energy: -220.845 Base-Backbone interact. energy: -0.583 local terms energy: -214.291012 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -54.650 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -633.836305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.836305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.836305 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.994 local terms energy: -194.991877 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -43.574 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -487.747253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.747253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747253 (E_RNA) where: Base-Base interactions energy: -330.779 where: short stacking energy: -146.820 Base-Backbone interact. energy: -2.195 local terms energy: -154.773781 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -510.413734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.413734 (E_RNA) where: Base-Base interactions energy: -343.179 where: short stacking energy: -157.762 Base-Backbone interact. energy: 0.071 local terms energy: -167.306195 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -31.226 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -885.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.427924 (E_RNA) where: Base-Base interactions energy: -633.213 where: short stacking energy: -255.862 Base-Backbone interact. energy: 2.206 local terms energy: -254.420319 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -65.275 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -858.089029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.089029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.089029 (E_RNA) where: Base-Base interactions energy: -604.837 where: short stacking energy: -258.305 Base-Backbone interact. energy: -1.858 local terms energy: -251.394243 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -869.021944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.021944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.021944 (E_RNA) where: Base-Base interactions energy: -623.315 where: short stacking energy: -272.476 Base-Backbone interact. energy: -1.215 local terms energy: -244.492238 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -75.945 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -837.468770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.468770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.468770 (E_RNA) where: Base-Base interactions energy: -612.083 where: short stacking energy: -252.140 Base-Backbone interact. energy: 0.305 local terms energy: -225.691416 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -796.078875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.078875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.078875 (E_RNA) where: Base-Base interactions energy: -571.674 where: short stacking energy: -260.072 Base-Backbone interact. energy: -0.960 local terms energy: -223.444343 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -780.769960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.769960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.769960 (E_RNA) where: Base-Base interactions energy: -556.731 where: short stacking energy: -225.769 Base-Backbone interact. energy: -1.956 local terms energy: -222.082320 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -63.979 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -727.002671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.002671 (E_RNA) where: Base-Base interactions energy: -515.654 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.575 local terms energy: -210.774552 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -60.599 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: 350 Temperature: 1.250000 Total energy: -635.905176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.905176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.905176 (E_RNA) where: Base-Base interactions energy: -455.659 where: short stacking energy: -203.815 Base-Backbone interact. energy: 4.429 local terms energy: -184.675930 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -522.176614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.176614 (E_RNA) where: Base-Base interactions energy: -343.161 where: short stacking energy: -158.150 Base-Backbone interact. energy: 0.340 local terms energy: -179.355397 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -479.396271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.396271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.396271 (E_RNA) where: Base-Base interactions energy: -319.331 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.367 local terms energy: -159.698463 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -26.011 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -886.939728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.939728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.939728 (E_RNA) where: Base-Base interactions energy: -623.297 where: short stacking energy: -256.071 Base-Backbone interact. energy: -2.630 local terms energy: -261.012680 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -69.758 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -864.075772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.075772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.075772 (E_RNA) where: Base-Base interactions energy: -614.239 where: short stacking energy: -257.497 Base-Backbone interact. energy: -0.571 local terms energy: -249.265184 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -71.588 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -846.932631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.932631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.932631 (E_RNA) where: Base-Base interactions energy: -604.948 where: short stacking energy: -262.592 Base-Backbone interact. energy: -0.413 local terms energy: -241.571900 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -74.112 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -846.599963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.599963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.599963 (E_RNA) where: Base-Base interactions energy: -599.794 where: short stacking energy: -246.596 Base-Backbone interact. energy: -2.547 local terms energy: -244.259348 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -62.560 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -784.935105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.935105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.935105 (E_RNA) where: Base-Base interactions energy: -546.054 where: short stacking energy: -247.764 Base-Backbone interact. energy: -1.461 local terms energy: -237.420125 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -777.313222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.313222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.313222 (E_RNA) where: Base-Base interactions energy: -548.924 where: short stacking energy: -230.850 Base-Backbone interact. energy: -2.526 local terms energy: -225.863455 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -62.638 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -716.666859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.666859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.666859 (E_RNA) where: Base-Base interactions energy: -501.699 where: short stacking energy: -220.264 Base-Backbone interact. energy: -1.653 local terms energy: -213.314637 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -609.158559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.158559 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -179.223 Base-Backbone interact. energy: -0.691 local terms energy: -174.894711 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -554.747002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747002 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.645 local terms energy: -190.442060 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -510.941107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.941107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.941107 (E_RNA) where: Base-Base interactions energy: -330.787 where: short stacking energy: -153.671 Base-Backbone interact. energy: -1.788 local terms energy: -178.366613 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -30.560 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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -871.456232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.456232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.456232 (E_RNA) where: Base-Base interactions energy: -623.122 where: short stacking energy: -269.707 Base-Backbone interact. energy: -1.163 local terms energy: -247.171085 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -878.696393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.696393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.696393 (E_RNA) where: Base-Base interactions energy: -626.668 where: short stacking energy: -253.303 Base-Backbone interact. energy: -1.746 local terms energy: -250.282851 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -850.477605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.477605 (E_RNA) where: Base-Base interactions energy: -608.594 where: short stacking energy: -242.843 Base-Backbone interact. energy: -1.095 local terms energy: -240.788878 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -63.357 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -835.938175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.938175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.938175 (E_RNA) where: Base-Base interactions energy: -595.343 where: short stacking energy: -245.218 Base-Backbone interact. energy: -0.640 local terms energy: -239.955213 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -73.540 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -796.419779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.419779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.419779 (E_RNA) where: Base-Base interactions energy: -572.925 where: short stacking energy: -229.844 Base-Backbone interact. energy: -0.593 local terms energy: -222.901486 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -769.220404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.220404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.220404 (E_RNA) where: Base-Base interactions energy: -534.998 where: short stacking energy: -243.722 Base-Backbone interact. energy: -1.556 local terms energy: -232.667295 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -73.903 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -622.390484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.390484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.390484 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.404 local terms energy: -181.342335 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.033 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -691.166659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.166659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.166659 (E_RNA) where: Base-Base interactions energy: -490.529 where: short stacking energy: -215.442 Base-Backbone interact. energy: -1.283 local terms energy: -199.355218 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -52.467 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -540.337807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.337807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337807 (E_RNA) where: Base-Base interactions energy: -348.255 where: short stacking energy: -170.901 Base-Backbone interact. energy: -1.113 local terms energy: -190.969303 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -38.995 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -455.391738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.391738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.391738 (E_RNA) where: Base-Base interactions energy: -295.855 where: short stacking energy: -141.466 Base-Backbone interact. energy: -1.976 local terms energy: -157.560241 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -24.961 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -861.696660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.696660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.696660 (E_RNA) where: Base-Base interactions energy: -624.645 where: short stacking energy: -271.950 Base-Backbone interact. energy: -1.089 local terms energy: -235.962414 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -71.821 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -873.732635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.732635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.732635 (E_RNA) where: Base-Base interactions energy: -631.933 where: short stacking energy: -250.892 Base-Backbone interact. energy: -0.426 local terms energy: -241.373650 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -846.596725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.596725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.596725 (E_RNA) where: Base-Base interactions energy: -607.628 where: short stacking energy: -243.074 Base-Backbone interact. energy: -2.153 local terms energy: -236.815509 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -790.561966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.561966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.561966 (E_RNA) where: Base-Base interactions energy: -559.181 where: short stacking energy: -230.271 Base-Backbone interact. energy: -0.793 local terms energy: -230.587524 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -824.148519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.148519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.148519 (E_RNA) where: Base-Base interactions energy: -580.678 where: short stacking energy: -251.666 Base-Backbone interact. energy: -0.398 local terms energy: -243.073211 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -738.695601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.695601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.695601 (E_RNA) where: Base-Base interactions energy: -520.115 where: short stacking energy: -231.757 Base-Backbone interact. energy: -0.124 local terms energy: -218.456112 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -636.566593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.566593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.566593 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -182.613 Base-Backbone interact. energy: 1.104 local terms energy: -180.071243 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -693.871262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.871262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.871262 (E_RNA) where: Base-Base interactions energy: -484.705 where: short stacking energy: -208.723 Base-Backbone interact. energy: -0.824 local terms energy: -208.341511 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -581.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.116829 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -179.598 Base-Backbone interact. energy: -1.540 local terms energy: -171.675458 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -501.313441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.313441 (E_RNA) where: Base-Base interactions energy: -328.856 where: short stacking energy: -147.574 Base-Backbone interact. energy: 0.856 local terms energy: -173.313316 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -25.846 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -893.756566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.756566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.756566 (E_RNA) where: Base-Base interactions energy: -647.304 where: short stacking energy: -263.797 Base-Backbone interact. energy: -0.647 local terms energy: -245.805015 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -68.860 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -852.936648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.936648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.936648 (E_RNA) where: Base-Base interactions energy: -609.229 where: short stacking energy: -263.536 Base-Backbone interact. energy: 0.534 local terms energy: -244.241572 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -861.315867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.315867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.315867 (E_RNA) where: Base-Base interactions energy: -622.809 where: short stacking energy: -258.608 Base-Backbone interact. energy: 0.116 local terms energy: -238.622814 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -798.201543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.201543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.201543 (E_RNA) where: Base-Base interactions energy: -561.777 where: short stacking energy: -229.666 Base-Backbone interact. energy: -1.524 local terms energy: -234.900681 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -815.748099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.748099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.748099 (E_RNA) where: Base-Base interactions energy: -578.888 where: short stacking energy: -242.280 Base-Backbone interact. energy: -0.218 local terms energy: -236.642156 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -69.653 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -732.054868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.054868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.054868 (E_RNA) where: Base-Base interactions energy: -514.014 where: short stacking energy: -230.063 Base-Backbone interact. energy: -0.558 local terms energy: -217.482792 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -707.126937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.126937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.126937 (E_RNA) where: Base-Base interactions energy: -511.135 where: short stacking energy: -215.748 Base-Backbone interact. energy: 1.772 local terms energy: -197.763791 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -650.486535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.486535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.486535 (E_RNA) where: Base-Base interactions energy: -455.795 where: short stacking energy: -201.110 Base-Backbone interact. energy: -0.909 local terms energy: -193.783027 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -619.680581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.680581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.680581 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.661 local terms energy: -208.238903 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -469.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.287745 (E_RNA) where: Base-Base interactions energy: -318.552 where: short stacking energy: -157.665 Base-Backbone interact. energy: -1.018 local terms energy: -149.717263 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -893.167368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.167368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.167368 (E_RNA) where: Base-Base interactions energy: -649.089 where: short stacking energy: -272.646 Base-Backbone interact. energy: 0.395 local terms energy: -244.473684 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -65.693 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -857.114660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.114660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.114660 (E_RNA) where: Base-Base interactions energy: -610.665 where: short stacking energy: -258.578 Base-Backbone interact. energy: -2.085 local terms energy: -244.364716 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -72.433 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -850.505704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.505704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.505704 (E_RNA) where: Base-Base interactions energy: -607.748 where: short stacking energy: -260.140 Base-Backbone interact. energy: -1.282 local terms energy: -241.476511 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -832.297959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.297959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.297959 (E_RNA) where: Base-Base interactions energy: -591.056 where: short stacking energy: -253.798 Base-Backbone interact. energy: -0.962 local terms energy: -240.279617 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -73.517 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -785.723291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.723291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.723291 (E_RNA) where: Base-Base interactions energy: -567.878 where: short stacking energy: -234.603 Base-Backbone interact. energy: -0.733 local terms energy: -217.112639 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -64.929 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: 355 Temperature: 1.150000 Total energy: -751.525890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.525890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.525890 (E_RNA) where: Base-Base interactions energy: -518.059 where: short stacking energy: -240.392 Base-Backbone interact. energy: -0.664 local terms energy: -232.802823 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -67.668 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: 355 Temperature: 1.200000 Total energy: -718.015938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.015938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.015938 (E_RNA) where: Base-Base interactions energy: -519.614 where: short stacking energy: -213.932 Base-Backbone interact. energy: 4.472 local terms energy: -202.874126 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -621.423307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.423307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.423307 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -195.285 Base-Backbone interact. energy: -0.956 local terms energy: -190.405634 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -39.256 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -596.367288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367288 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.017 local terms energy: -176.961132 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -491.457659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.457659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.457659 (E_RNA) where: Base-Base interactions energy: -334.716 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.550 local terms energy: -156.191100 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -885.399826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.399826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.399826 (E_RNA) where: Base-Base interactions energy: -641.462 where: short stacking energy: -253.581 Base-Backbone interact. energy: -2.345 local terms energy: -241.592800 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -61.593 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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -852.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.180567 (E_RNA) where: Base-Base interactions energy: -602.816 where: short stacking energy: -253.742 Base-Backbone interact. energy: -1.169 local terms energy: -248.195486 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -70.830 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -853.538315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.538315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.538315 (E_RNA) where: Base-Base interactions energy: -605.324 where: short stacking energy: -265.073 Base-Backbone interact. energy: -2.194 local terms energy: -246.020939 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -830.882171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.882171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.882171 (E_RNA) where: Base-Base interactions energy: -596.939 where: short stacking energy: -239.774 Base-Backbone interact. energy: -0.188 local terms energy: -233.755667 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -781.102628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.102628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.102628 (E_RNA) where: Base-Base interactions energy: -546.214 where: short stacking energy: -240.992 Base-Backbone interact. energy: -0.458 local terms energy: -234.431100 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -71.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -780.614065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.614065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.614065 (E_RNA) where: Base-Base interactions energy: -565.137 where: short stacking energy: -228.897 Base-Backbone interact. energy: 0.313 local terms energy: -215.790065 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -726.304100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.304100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.304100 (E_RNA) where: Base-Base interactions energy: -518.065 where: short stacking energy: -214.178 Base-Backbone interact. energy: 1.043 local terms energy: -209.281624 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -53.830 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -621.252164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.252164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.252164 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -188.779 Base-Backbone interact. energy: -2.028 local terms energy: -202.845224 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -45.982 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -622.415089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.415089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.415089 (E_RNA) where: Base-Base interactions energy: -449.076 where: short stacking energy: -188.127 Base-Backbone interact. energy: -0.775 local terms energy: -172.564362 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -513.564884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.564884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.564884 (E_RNA) where: Base-Base interactions energy: -349.245 where: short stacking energy: -168.595 Base-Backbone interact. energy: 0.058 local terms energy: -164.378262 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -891.172418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.172418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.172418 (E_RNA) where: Base-Base interactions energy: -644.491 where: short stacking energy: -263.044 Base-Backbone interact. energy: -2.300 local terms energy: -244.381731 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -67.162 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -879.061456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.061456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.061456 (E_RNA) where: Base-Base interactions energy: -626.992 where: short stacking energy: -273.700 Base-Backbone interact. energy: -0.378 local terms energy: -251.691660 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -838.911898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.911898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.911898 (E_RNA) where: Base-Base interactions energy: -599.963 where: short stacking energy: -260.618 Base-Backbone interact. energy: -1.950 local terms energy: -236.998838 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -843.666873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.666873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.666873 (E_RNA) where: Base-Base interactions energy: -611.015 where: short stacking energy: -242.290 Base-Backbone interact. energy: 1.924 local terms energy: -234.576619 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -61.448 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -800.910691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.910691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.910691 (E_RNA) where: Base-Base interactions energy: -560.294 where: short stacking energy: -255.213 Base-Backbone interact. energy: -2.020 local terms energy: -238.596696 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -775.478548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.478548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.478548 (E_RNA) where: Base-Base interactions energy: -581.764 where: short stacking energy: -224.435 Base-Backbone interact. energy: -0.945 local terms energy: -192.769426 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -59.775 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -692.193762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.193762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.193762 (E_RNA) where: Base-Base interactions energy: -495.499 where: short stacking energy: -218.453 Base-Backbone interact. energy: 0.883 local terms energy: -197.578083 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -619.020798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.020798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.020798 (E_RNA) where: Base-Base interactions energy: -450.848 where: short stacking energy: -191.785 Base-Backbone interact. energy: 0.991 local terms energy: -169.164532 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -584.893978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.893978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893978 (E_RNA) where: Base-Base interactions energy: -394.285 where: short stacking energy: -187.258 Base-Backbone interact. energy: -1.080 local terms energy: -189.528517 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -42.408 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -511.787818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.787818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.787818 (E_RNA) where: Base-Base interactions energy: -339.454 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.908 local terms energy: -171.425001 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -893.787815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.787815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.787815 (E_RNA) where: Base-Base interactions energy: -646.155 where: short stacking energy: -266.222 Base-Backbone interact. energy: -1.780 local terms energy: -245.852801 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -864.874257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.874257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.874257 (E_RNA) where: Base-Base interactions energy: -613.647 where: short stacking energy: -258.283 Base-Backbone interact. energy: -1.622 local terms energy: -249.605835 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -828.442054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.442054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.442054 (E_RNA) where: Base-Base interactions energy: -595.152 where: short stacking energy: -253.546 Base-Backbone interact. energy: -0.473 local terms energy: -232.817543 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -67.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -845.813989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.813989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.813989 (E_RNA) where: Base-Base interactions energy: -603.475 where: short stacking energy: -245.536 Base-Backbone interact. energy: -0.613 local terms energy: -241.726858 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -68.175 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -772.162637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.162637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.162637 (E_RNA) where: Base-Base interactions energy: -550.155 where: short stacking energy: -228.278 Base-Backbone interact. energy: -1.193 local terms energy: -220.815013 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -759.637625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.637625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.637625 (E_RNA) where: Base-Base interactions energy: -539.715 where: short stacking energy: -231.461 Base-Backbone interact. energy: -0.223 local terms energy: -219.700155 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -709.054060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.054060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.054060 (E_RNA) where: Base-Base interactions energy: -514.359 where: short stacking energy: -210.896 Base-Backbone interact. energy: -0.272 local terms energy: -194.423403 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -62.682 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -615.614268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.614268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.614268 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -167.282 Base-Backbone interact. energy: -1.192 local terms energy: -191.281356 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -519.773222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.773222 (E_RNA) where: Base-Base interactions energy: -344.454 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.304 local terms energy: -175.016091 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -535.020495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.020495 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -160.604 Base-Backbone interact. energy: -1.615 local terms energy: -168.948313 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -33.725 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -890.063098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.063098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.063098 (E_RNA) where: Base-Base interactions energy: -645.171 where: short stacking energy: -262.366 Base-Backbone interact. energy: 1.948 local terms energy: -246.840345 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -65.024 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -850.879282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.879282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.879282 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -261.933 Base-Backbone interact. energy: -0.247 local terms energy: -240.643338 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -69.484 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -846.742229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.742229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.742229 (E_RNA) where: Base-Base interactions energy: -592.100 where: short stacking energy: -262.850 Base-Backbone interact. energy: -1.479 local terms energy: -253.162714 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -73.935 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -807.057033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.057033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.057033 (E_RNA) where: Base-Base interactions energy: -584.933 where: short stacking energy: -227.754 Base-Backbone interact. energy: -0.521 local terms energy: -221.603076 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -58.834 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: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -821.579627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.579627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.579627 (E_RNA) where: Base-Base interactions energy: -611.990 where: short stacking energy: -253.170 Base-Backbone interact. energy: -1.568 local terms energy: -208.021731 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -759.446892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.446892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.446892 (E_RNA) where: Base-Base interactions energy: -538.855 where: short stacking energy: -258.044 Base-Backbone interact. energy: 1.044 local terms energy: -221.635407 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -709.527661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.527661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.527661 (E_RNA) where: Base-Base interactions energy: -511.854 where: short stacking energy: -213.600 Base-Backbone interact. energy: 2.535 local terms energy: -200.208529 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -600.470835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470835 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -180.776 Base-Backbone interact. energy: 4.680 local terms energy: -184.104755 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -39.691 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -494.262236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.262236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262236 (E_RNA) where: Base-Base interactions energy: -321.271 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.704 local terms energy: -172.287928 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -36.960 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -483.475899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.475899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.475899 (E_RNA) where: Base-Base interactions energy: -330.853 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.327 local terms energy: -152.295404 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -30.252 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -886.262848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.262848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.262848 (E_RNA) where: Base-Base interactions energy: -646.522 where: short stacking energy: -257.632 Base-Backbone interact. energy: -1.807 local terms energy: -237.933953 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -837.484258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.484258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.484258 (E_RNA) where: Base-Base interactions energy: -584.871 where: short stacking energy: -249.900 Base-Backbone interact. energy: -1.403 local terms energy: -251.210139 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -849.030651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.030651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.030651 (E_RNA) where: Base-Base interactions energy: -594.620 where: short stacking energy: -265.534 Base-Backbone interact. energy: -1.862 local terms energy: -252.547955 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -803.582887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.582887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.582887 (E_RNA) where: Base-Base interactions energy: -586.623 where: short stacking energy: -245.640 Base-Backbone interact. energy: 4.864 local terms energy: -221.823298 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -64.627 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -821.461267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.461267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.461267 (E_RNA) where: Base-Base interactions energy: -598.222 where: short stacking energy: -250.508 Base-Backbone interact. energy: -1.004 local terms energy: -222.235217 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -749.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.839407 (E_RNA) where: Base-Base interactions energy: -519.658 where: short stacking energy: -230.916 Base-Backbone interact. energy: -0.467 local terms energy: -229.713800 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -708.401028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.401028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.401028 (E_RNA) where: Base-Base interactions energy: -511.475 where: short stacking energy: -209.194 Base-Backbone interact. energy: 1.005 local terms energy: -197.930585 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -605.065110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065110 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -182.331 Base-Backbone interact. energy: 0.200 local terms energy: -179.734169 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -463.833446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.833446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.833446 (E_RNA) where: Base-Base interactions energy: -297.836 where: short stacking energy: -140.837 Base-Backbone interact. energy: -1.469 local terms energy: -164.528475 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -522.714052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.714052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.714052 (E_RNA) where: Base-Base interactions energy: -356.094 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.534 local terms energy: -166.086211 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -888.127005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.127005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.127005 (E_RNA) where: Base-Base interactions energy: -639.092 where: short stacking energy: -260.197 Base-Backbone interact. energy: -1.452 local terms energy: -247.582543 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -837.806108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.806108 (E_RNA) where: Base-Base interactions energy: -590.327 where: short stacking energy: -255.206 Base-Backbone interact. energy: -1.071 local terms energy: -246.408590 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -849.005336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.005336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.005336 (E_RNA) where: Base-Base interactions energy: -602.799 where: short stacking energy: -267.723 Base-Backbone interact. energy: 0.498 local terms energy: -246.704618 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -825.339657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.339657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.339657 (E_RNA) where: Base-Base interactions energy: -586.712 where: short stacking energy: -244.876 Base-Backbone interact. energy: -1.010 local terms energy: -237.618128 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -792.546655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.546655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.546655 (E_RNA) where: Base-Base interactions energy: -562.007 where: short stacking energy: -227.229 Base-Backbone interact. energy: -1.978 local terms energy: -228.561576 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -730.128160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.128160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.128160 (E_RNA) where: Base-Base interactions energy: -523.024 where: short stacking energy: -230.936 Base-Backbone interact. energy: 1.763 local terms energy: -208.866933 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -730.784511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.784511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.784511 (E_RNA) where: Base-Base interactions energy: -516.449 where: short stacking energy: -220.107 Base-Backbone interact. energy: -0.312 local terms energy: -214.023398 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -63.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -601.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981975 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -178.145 Base-Backbone interact. energy: 0.116 local terms energy: -194.783869 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.944540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.944540 (E_RNA) where: Base-Base interactions energy: -328.402 where: short stacking energy: -150.569 Base-Backbone interact. energy: 0.530 local terms energy: -163.072357 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -536.161784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.161784 (E_RNA) where: Base-Base interactions energy: -348.279 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.347 local terms energy: -187.535683 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -892.883158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.883158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.883158 (E_RNA) where: Base-Base interactions energy: -641.267 where: short stacking energy: -260.846 Base-Backbone interact. energy: -0.342 local terms energy: -251.274157 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -837.383676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.383676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.383676 (E_RNA) where: Base-Base interactions energy: -591.830 where: short stacking energy: -249.098 Base-Backbone interact. energy: -2.567 local terms energy: -242.986842 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -852.400748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.400748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.400748 (E_RNA) where: Base-Base interactions energy: -610.655 where: short stacking energy: -251.314 Base-Backbone interact. energy: -1.862 local terms energy: -239.884464 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -69.910 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -838.837260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.837260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.837260 (E_RNA) where: Base-Base interactions energy: -588.712 where: short stacking energy: -253.161 Base-Backbone interact. energy: -0.705 local terms energy: -249.419813 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -81.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -774.397555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.397555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.397555 (E_RNA) where: Base-Base interactions energy: -544.094 where: short stacking energy: -220.641 Base-Backbone interact. energy: -0.987 local terms energy: -229.315825 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -62.596 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -777.371699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.371699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.371699 (E_RNA) where: Base-Base interactions energy: -544.017 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.902 local terms energy: -232.452121 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -711.761703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.761703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.761703 (E_RNA) where: Base-Base interactions energy: -500.396 where: short stacking energy: -225.322 Base-Backbone interact. energy: -0.520 local terms energy: -210.845565 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -63.284 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -592.093416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093416 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.459 local terms energy: -177.987047 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -38.220 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -454.697212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.697212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.697212 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.843 local terms energy: -153.329825 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -20.749 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -491.677578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.677578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677578 (E_RNA) where: Base-Base interactions energy: -333.579 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.950 local terms energy: -157.148106 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -872.517044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.517044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.517044 (E_RNA) where: Base-Base interactions energy: -644.387 where: short stacking energy: -256.002 Base-Backbone interact. energy: -1.249 local terms energy: -226.880789 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -862.823072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.823072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.823072 (E_RNA) where: Base-Base interactions energy: -620.267 where: short stacking energy: -255.781 Base-Backbone interact. energy: -0.604 local terms energy: -241.952045 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -822.186422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.186422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.186422 (E_RNA) where: Base-Base interactions energy: -594.699 where: short stacking energy: -257.032 Base-Backbone interact. energy: -1.042 local terms energy: -226.445997 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -61.534 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -837.924781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.924781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.924781 (E_RNA) where: Base-Base interactions energy: -591.603 where: short stacking energy: -256.926 Base-Backbone interact. energy: 1.418 local terms energy: -247.739707 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -791.039214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.039214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.039214 (E_RNA) where: Base-Base interactions energy: -569.870 where: short stacking energy: -226.479 Base-Backbone interact. energy: -1.725 local terms energy: -219.443467 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -62.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -764.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.420038 (E_RNA) where: Base-Base interactions energy: -523.570 where: short stacking energy: -223.693 Base-Backbone interact. energy: -0.870 local terms energy: -239.979479 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -699.275500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.275500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.275500 (E_RNA) where: Base-Base interactions energy: -485.474 where: short stacking energy: -218.267 Base-Backbone interact. energy: -2.460 local terms energy: -211.340965 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -59.678 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -628.730589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.730589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730589 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -180.095 Base-Backbone interact. energy: -1.150 local terms energy: -201.272800 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -499.065608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.065608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.065608 (E_RNA) where: Base-Base interactions energy: -320.401 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.388 local terms energy: -178.276970 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -498.962633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.962633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962633 (E_RNA) where: Base-Base interactions energy: -336.741 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.463 local terms energy: -161.757951 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -877.733955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.733955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.733955 (E_RNA) where: Base-Base interactions energy: -636.299 where: short stacking energy: -257.549 Base-Backbone interact. energy: -1.461 local terms energy: -239.973424 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -878.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.524233 (E_RNA) where: Base-Base interactions energy: -621.777 where: short stacking energy: -261.975 Base-Backbone interact. energy: -0.456 local terms energy: -256.290546 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -830.891444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.891444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.891444 (E_RNA) where: Base-Base interactions energy: -590.437 where: short stacking energy: -249.891 Base-Backbone interact. energy: -1.148 local terms energy: -239.306286 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -811.843971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.843971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.843971 (E_RNA) where: Base-Base interactions energy: -573.830 where: short stacking energy: -239.730 Base-Backbone interact. energy: -0.508 local terms energy: -237.506095 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -780.250477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.250477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.250477 (E_RNA) where: Base-Base interactions energy: -555.347 where: short stacking energy: -233.874 Base-Backbone interact. energy: -0.689 local terms energy: -224.214383 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -761.915698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.915698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.915698 (E_RNA) where: Base-Base interactions energy: -549.606 where: short stacking energy: -227.211 Base-Backbone interact. energy: -0.527 local terms energy: -211.782951 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -718.880577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.880577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.880577 (E_RNA) where: Base-Base interactions energy: -504.868 where: short stacking energy: -218.112 Base-Backbone interact. energy: -0.390 local terms energy: -213.623323 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -616.859370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.859370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859370 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -188.527 Base-Backbone interact. energy: -0.514 local terms energy: -184.499774 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -43.002 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -524.564317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564317 (E_RNA) where: Base-Base interactions energy: -347.016 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.898 local terms energy: -176.649609 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -492.361609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.361609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361609 (E_RNA) where: Base-Base interactions energy: -332.390 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.975 local terms energy: -158.996134 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -24.053 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -884.570677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.570677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.570677 (E_RNA) where: Base-Base interactions energy: -635.232 where: short stacking energy: -256.702 Base-Backbone interact. energy: -1.700 local terms energy: -247.638769 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -853.040730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.040730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.040730 (E_RNA) where: Base-Base interactions energy: -614.908 where: short stacking energy: -267.452 Base-Backbone interact. energy: -0.616 local terms energy: -237.517448 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -63.867 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -851.093385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.093385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.093385 (E_RNA) where: Base-Base interactions energy: -608.002 where: short stacking energy: -247.038 Base-Backbone interact. energy: -1.596 local terms energy: -241.495273 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -819.951707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.951707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.951707 (E_RNA) where: Base-Base interactions energy: -578.488 where: short stacking energy: -240.529 Base-Backbone interact. energy: -0.329 local terms energy: -241.134350 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -780.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.959328 (E_RNA) where: Base-Base interactions energy: -558.087 where: short stacking energy: -241.509 Base-Backbone interact. energy: -0.294 local terms energy: -222.578557 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -70.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -760.866013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.866013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.866013 (E_RNA) where: Base-Base interactions energy: -540.663 where: short stacking energy: -217.206 Base-Backbone interact. energy: -0.214 local terms energy: -219.989007 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -722.647356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.647356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.647356 (E_RNA) where: Base-Base interactions energy: -500.419 where: short stacking energy: -235.162 Base-Backbone interact. energy: -0.562 local terms energy: -221.666392 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -64.715 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -657.755986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.755986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.755986 (E_RNA) where: Base-Base interactions energy: -454.881 where: short stacking energy: -182.190 Base-Backbone interact. energy: 0.582 local terms energy: -203.457151 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -42.576 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -544.572659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572659 (E_RNA) where: Base-Base interactions energy: -357.792 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.247 local terms energy: -186.533564 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -455.442306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.442306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.442306 (E_RNA) where: Base-Base interactions energy: -271.696 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.554 local terms energy: -183.192402 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -861.083796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.083796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.083796 (E_RNA) where: Base-Base interactions energy: -620.392 where: short stacking energy: -258.149 Base-Backbone interact. energy: -0.740 local terms energy: -239.951277 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -867.457737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.457737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.457737 (E_RNA) where: Base-Base interactions energy: -602.284 where: short stacking energy: -264.769 Base-Backbone interact. energy: -2.233 local terms energy: -262.940858 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -70.627 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -843.533761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.533761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.533761 (E_RNA) where: Base-Base interactions energy: -601.853 where: short stacking energy: -254.192 Base-Backbone interact. energy: -1.060 local terms energy: -240.620776 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -816.532088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.532088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.532088 (E_RNA) where: Base-Base interactions energy: -583.167 where: short stacking energy: -236.694 Base-Backbone interact. energy: -0.577 local terms energy: -232.787106 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -788.325776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.325776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.325776 (E_RNA) where: Base-Base interactions energy: -566.094 where: short stacking energy: -235.928 Base-Backbone interact. energy: -0.340 local terms energy: -221.891717 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -743.533398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.533398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.533398 (E_RNA) where: Base-Base interactions energy: -523.890 where: short stacking energy: -233.241 Base-Backbone interact. energy: -1.284 local terms energy: -218.359639 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -693.767025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.767025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.767025 (E_RNA) where: Base-Base interactions energy: -486.716 where: short stacking energy: -206.822 Base-Backbone interact. energy: -0.364 local terms energy: -206.687186 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -626.076065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.076065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.076065 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -204.465 Base-Backbone interact. energy: -0.270 local terms energy: -179.659894 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -49.130 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: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -546.482783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482783 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -181.138 Base-Backbone interact. energy: 0.505 local terms energy: -179.194591 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -457.226557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.226557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.226557 (E_RNA) where: Base-Base interactions energy: -314.777 where: short stacking energy: -142.393 Base-Backbone interact. energy: -1.354 local terms energy: -141.095061 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -866.582887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.582887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.582887 (E_RNA) where: Base-Base interactions energy: -610.904 where: short stacking energy: -248.243 Base-Backbone interact. energy: -1.552 local terms energy: -254.126708 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -69.082 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -851.561513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.561513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.561513 (E_RNA) where: Base-Base interactions energy: -606.609 where: short stacking energy: -262.726 Base-Backbone interact. energy: -0.683 local terms energy: -244.270385 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -70.484 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -851.018703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.018703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.018703 (E_RNA) where: Base-Base interactions energy: -611.687 where: short stacking energy: -241.618 Base-Backbone interact. energy: 0.019 local terms energy: -239.350492 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -831.889982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.889982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.889982 (E_RNA) where: Base-Base interactions energy: -596.513 where: short stacking energy: -245.262 Base-Backbone interact. energy: -1.685 local terms energy: -233.692728 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -790.392587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.392587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.392587 (E_RNA) where: Base-Base interactions energy: -566.025 where: short stacking energy: -237.095 Base-Backbone interact. energy: -0.593 local terms energy: -223.774260 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -750.957393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.957393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.957393 (E_RNA) where: Base-Base interactions energy: -519.070 where: short stacking energy: -230.316 Base-Backbone interact. energy: 1.481 local terms energy: -233.368439 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -697.804031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.804031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.804031 (E_RNA) where: Base-Base interactions energy: -493.476 where: short stacking energy: -215.605 Base-Backbone interact. energy: -1.706 local terms energy: -202.621411 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -651.370891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.370891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.370891 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -204.133 Base-Backbone interact. energy: 2.179 local terms energy: -212.774797 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -519.192373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.192373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.192373 (E_RNA) where: Base-Base interactions energy: -347.860 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.336 local terms energy: -170.996602 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -466.883829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.883829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.883829 (E_RNA) where: Base-Base interactions energy: -289.847 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.175 local terms energy: -176.862218 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -873.231793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.231793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.231793 (E_RNA) where: Base-Base interactions energy: -625.866 where: short stacking energy: -246.984 Base-Backbone interact. energy: -2.632 local terms energy: -244.733409 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -854.708132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.708132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.708132 (E_RNA) where: Base-Base interactions energy: -606.541 where: short stacking energy: -253.843 Base-Backbone interact. energy: -1.860 local terms energy: -246.307771 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -72.858 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -855.122901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.122901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.122901 (E_RNA) where: Base-Base interactions energy: -606.073 where: short stacking energy: -259.562 Base-Backbone interact. energy: 0.145 local terms energy: -249.194795 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -836.105573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.105573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.105573 (E_RNA) where: Base-Base interactions energy: -595.180 where: short stacking energy: -240.756 Base-Backbone interact. energy: -0.924 local terms energy: -240.002046 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -772.158060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.158060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.158060 (E_RNA) where: Base-Base interactions energy: -551.389 where: short stacking energy: -227.510 Base-Backbone interact. energy: -0.952 local terms energy: -219.817844 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -69.315 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: 368 Temperature: 1.150000 Total energy: -746.420241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.420241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.420241 (E_RNA) where: Base-Base interactions energy: -531.446 where: short stacking energy: -234.630 Base-Backbone interact. energy: -0.777 local terms energy: -214.196965 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -61.191 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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -658.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.035482 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -183.888 Base-Backbone interact. energy: -1.724 local terms energy: -212.215026 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -700.157169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.157169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.157169 (E_RNA) where: Base-Base interactions energy: -484.977 where: short stacking energy: -211.090 Base-Backbone interact. energy: -1.152 local terms energy: -214.028332 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -56.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -543.190736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.190736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190736 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -160.380 Base-Backbone interact. energy: -1.036 local terms energy: -174.250318 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -449.123823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.123823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123823 (E_RNA) where: Base-Base interactions energy: -289.781 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.840 local terms energy: -158.503563 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -867.583929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.583929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.583929 (E_RNA) where: Base-Base interactions energy: -620.543 where: short stacking energy: -257.241 Base-Backbone interact. energy: -1.508 local terms energy: -245.533359 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -867.339714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.339714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.339714 (E_RNA) where: Base-Base interactions energy: -604.752 where: short stacking energy: -264.685 Base-Backbone interact. energy: -1.138 local terms energy: -261.449747 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -829.264911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.264911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.264911 (E_RNA) where: Base-Base interactions energy: -582.516 where: short stacking energy: -245.549 Base-Backbone interact. energy: -1.526 local terms energy: -245.222569 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -835.999874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.999874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.999874 (E_RNA) where: Base-Base interactions energy: -592.333 where: short stacking energy: -255.332 Base-Backbone interact. energy: -0.882 local terms energy: -242.784990 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -780.947174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.947174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.947174 (E_RNA) where: Base-Base interactions energy: -541.812 where: short stacking energy: -227.222 Base-Backbone interact. energy: -1.602 local terms energy: -237.532747 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -672.397074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.397074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.397074 (E_RNA) where: Base-Base interactions energy: -481.548 where: short stacking energy: -216.642 Base-Backbone interact. energy: 4.328 local terms energy: -195.177014 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -749.227207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.227207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.227207 (E_RNA) where: Base-Base interactions energy: -528.907 where: short stacking energy: -236.881 Base-Backbone interact. energy: -0.311 local terms energy: -220.009201 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -693.945477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.945477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.945477 (E_RNA) where: Base-Base interactions energy: -484.879 where: short stacking energy: -228.096 Base-Backbone interact. energy: -0.300 local terms energy: -208.766600 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -530.864748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.864748 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -181.772 Base-Backbone interact. energy: 0.812 local terms energy: -169.376542 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -468.792298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792298 (E_RNA) where: Base-Base interactions energy: -317.848 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.682 local terms energy: -150.262197 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -886.788038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.788038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.788038 (E_RNA) where: Base-Base interactions energy: -621.163 where: short stacking energy: -271.178 Base-Backbone interact. energy: -1.482 local terms energy: -264.143577 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -851.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.624887 (E_RNA) where: Base-Base interactions energy: -615.499 where: short stacking energy: -254.833 Base-Backbone interact. energy: -3.126 local terms energy: -232.999262 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -856.762646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.762646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.762646 (E_RNA) where: Base-Base interactions energy: -613.777 where: short stacking energy: -246.895 Base-Backbone interact. energy: -1.134 local terms energy: -241.851608 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -821.190366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.190366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.190366 (E_RNA) where: Base-Base interactions energy: -580.215 where: short stacking energy: -250.442 Base-Backbone interact. energy: -0.679 local terms energy: -240.296745 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -773.843361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.843361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.843361 (E_RNA) where: Base-Base interactions energy: -549.023 where: short stacking energy: -236.527 Base-Backbone interact. energy: 0.030 local terms energy: -224.850119 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -679.296009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.296009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.296009 (E_RNA) where: Base-Base interactions energy: -479.185 where: short stacking energy: -198.048 Base-Backbone interact. energy: -0.714 local terms energy: -199.396315 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -728.774998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.774998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.774998 (E_RNA) where: Base-Base interactions energy: -524.452 where: short stacking energy: -224.411 Base-Backbone interact. energy: -0.506 local terms energy: -203.817032 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -62.362 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -663.204648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.204648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.204648 (E_RNA) where: Base-Base interactions energy: -450.669 where: short stacking energy: -197.164 Base-Backbone interact. energy: -0.777 local terms energy: -211.758666 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -540.371500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.371500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.371500 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -161.102 Base-Backbone interact. energy: -1.613 local terms energy: -183.227055 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -461.240497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.240497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.240497 (E_RNA) where: Base-Base interactions energy: -294.692 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.596 local terms energy: -165.951926 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -885.160033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.160033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.160033 (E_RNA) where: Base-Base interactions energy: -632.169 where: short stacking energy: -273.720 Base-Backbone interact. energy: -0.904 local terms energy: -252.087488 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -872.978908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.978908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.978908 (E_RNA) where: Base-Base interactions energy: -636.615 where: short stacking energy: -258.448 Base-Backbone interact. energy: -0.698 local terms energy: -235.666011 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -69.509 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -849.117938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.117938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.117938 (E_RNA) where: Base-Base interactions energy: -594.934 where: short stacking energy: -251.363 Base-Backbone interact. energy: 0.494 local terms energy: -254.677044 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -65.711 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -805.598210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.598210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.598210 (E_RNA) where: Base-Base interactions energy: -575.260 where: short stacking energy: -246.726 Base-Backbone interact. energy: -1.721 local terms energy: -228.617700 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -71.899 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -799.303123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.303123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.303123 (E_RNA) where: Base-Base interactions energy: -574.525 where: short stacking energy: -239.745 Base-Backbone interact. energy: -1.823 local terms energy: -222.955954 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -63.873 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -747.762226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.762226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.762226 (E_RNA) where: Base-Base interactions energy: -532.284 where: short stacking energy: -212.825 Base-Backbone interact. energy: -1.933 local terms energy: -213.544976 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -656.172890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.172890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.172890 (E_RNA) where: Base-Base interactions energy: -455.143 where: short stacking energy: -201.368 Base-Backbone interact. energy: -0.567 local terms energy: -200.462688 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -691.729848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.729848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.729848 (E_RNA) where: Base-Base interactions energy: -473.713 where: short stacking energy: -205.389 Base-Backbone interact. energy: -0.656 local terms energy: -217.361499 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -543.199522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199522 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -171.109 Base-Backbone interact. energy: -1.062 local terms energy: -174.170124 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -475.791788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791788 (E_RNA) where: Base-Base interactions energy: -313.964 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.800 local terms energy: -161.027250 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -880.898372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.898372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.898372 (E_RNA) where: Base-Base interactions energy: -636.131 where: short stacking energy: -255.045 Base-Backbone interact. energy: -1.704 local terms energy: -243.063410 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -865.505999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.505999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.505999 (E_RNA) where: Base-Base interactions energy: -623.671 where: short stacking energy: -278.021 Base-Backbone interact. energy: -0.368 local terms energy: -241.466278 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -73.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -843.137714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.137714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.137714 (E_RNA) where: Base-Base interactions energy: -612.798 where: short stacking energy: -243.068 Base-Backbone interact. energy: -1.359 local terms energy: -228.980124 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -803.628105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.628105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.628105 (E_RNA) where: Base-Base interactions energy: -581.378 where: short stacking energy: -237.732 Base-Backbone interact. energy: -0.966 local terms energy: -221.283604 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -803.345810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.345810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.345810 (E_RNA) where: Base-Base interactions energy: -567.265 where: short stacking energy: -253.776 Base-Backbone interact. energy: -2.196 local terms energy: -233.884090 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -69.468 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -736.281679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.281679 (E_RNA) where: Base-Base interactions energy: -529.269 where: short stacking energy: -219.462 Base-Backbone interact. energy: 0.422 local terms energy: -207.434645 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -687.909093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.909093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.909093 (E_RNA) where: Base-Base interactions energy: -480.512 where: short stacking energy: -213.473 Base-Backbone interact. energy: 0.961 local terms energy: -208.358186 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -650.627946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.627946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.627946 (E_RNA) where: Base-Base interactions energy: -457.476 where: short stacking energy: -196.285 Base-Backbone interact. energy: -1.715 local terms energy: -191.437592 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -49.680 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -554.674931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674931 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -182.096 Base-Backbone interact. energy: -1.960 local terms energy: -175.503715 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -503.563502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.563502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.563502 (E_RNA) where: Base-Base interactions energy: -339.191 where: short stacking energy: -152.243 Base-Backbone interact. energy: 4.175 local terms energy: -168.547156 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -868.341423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.341423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.341423 (E_RNA) where: Base-Base interactions energy: -620.682 where: short stacking energy: -251.651 Base-Backbone interact. energy: 0.483 local terms energy: -248.142266 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -68.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -861.896953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.896953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.896953 (E_RNA) where: Base-Base interactions energy: -613.789 where: short stacking energy: -276.403 Base-Backbone interact. energy: -1.280 local terms energy: -246.828637 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -847.942395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.942395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.942395 (E_RNA) where: Base-Base interactions energy: -616.337 where: short stacking energy: -244.178 Base-Backbone interact. energy: -2.695 local terms energy: -228.910556 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -817.106054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.106054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.106054 (E_RNA) where: Base-Base interactions energy: -575.495 where: short stacking energy: -242.800 Base-Backbone interact. energy: -0.409 local terms energy: -241.202801 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -784.923549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.923549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.923549 (E_RNA) where: Base-Base interactions energy: -572.324 where: short stacking energy: -234.745 Base-Backbone interact. energy: -0.080 local terms energy: -212.519715 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -749.096271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.096271 (E_RNA) where: Base-Base interactions energy: -518.461 where: short stacking energy: -230.557 Base-Backbone interact. energy: -1.084 local terms energy: -229.550765 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -702.182144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.182144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.182144 (E_RNA) where: Base-Base interactions energy: -485.686 where: short stacking energy: -208.996 Base-Backbone interact. energy: -0.080 local terms energy: -216.416896 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -61.334 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -652.040820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.040820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.040820 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -202.640 Base-Backbone interact. energy: -1.375 local terms energy: -200.892499 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -55.839 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -545.265332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.265332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.265332 (E_RNA) where: Base-Base interactions energy: -366.217 where: short stacking energy: -170.123 Base-Backbone interact. energy: -1.352 local terms energy: -177.696962 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -41.697 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -474.205369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.205369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.205369 (E_RNA) where: Base-Base interactions energy: -297.258 where: short stacking energy: -133.926 Base-Backbone interact. energy: 0.534 local terms energy: -177.481973 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -19.886 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -876.169686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.169686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.169686 (E_RNA) where: Base-Base interactions energy: -628.161 where: short stacking energy: -259.778 Base-Backbone interact. energy: 0.776 local terms energy: -248.784198 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -69.606 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -868.912429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.912429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.912429 (E_RNA) where: Base-Base interactions energy: -622.579 where: short stacking energy: -277.651 Base-Backbone interact. energy: -1.448 local terms energy: -244.886026 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -75.049 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -842.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.494544 (E_RNA) where: Base-Base interactions energy: -602.970 where: short stacking energy: -254.784 Base-Backbone interact. energy: -1.574 local terms energy: -237.950877 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -68.799 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -832.372538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.372538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.372538 (E_RNA) where: Base-Base interactions energy: -617.615 where: short stacking energy: -237.487 Base-Backbone interact. energy: -0.761 local terms energy: -213.996474 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -805.773106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.773106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.773106 (E_RNA) where: Base-Base interactions energy: -574.997 where: short stacking energy: -242.031 Base-Backbone interact. energy: -0.104 local terms energy: -230.672039 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -60.520 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -736.375945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.375945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.375945 (E_RNA) where: Base-Base interactions energy: -523.663 where: short stacking energy: -227.920 Base-Backbone interact. energy: -1.028 local terms energy: -211.685383 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -60.484 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -684.095560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.095560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.095560 (E_RNA) where: Base-Base interactions energy: -486.640 where: short stacking energy: -214.001 Base-Backbone interact. energy: -1.491 local terms energy: -195.964499 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -652.803841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.803841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.803841 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -186.836 Base-Backbone interact. energy: 0.666 local terms energy: -203.005668 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -472.912603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.912603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.912603 (E_RNA) where: Base-Base interactions energy: -304.481 where: short stacking energy: -145.058 Base-Backbone interact. energy: -2.642 local terms energy: -165.790459 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -508.806911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.806911 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -148.030 Base-Backbone interact. energy: 0.689 local terms energy: -168.957276 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -877.624226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.624226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.624226 (E_RNA) where: Base-Base interactions energy: -630.333 where: short stacking energy: -249.636 Base-Backbone interact. energy: -2.325 local terms energy: -244.966189 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -859.378888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.378888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.378888 (E_RNA) where: Base-Base interactions energy: -610.119 where: short stacking energy: -262.523 Base-Backbone interact. energy: -0.551 local terms energy: -248.708350 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -854.228590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.228590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.228590 (E_RNA) where: Base-Base interactions energy: -596.214 where: short stacking energy: -253.135 Base-Backbone interact. energy: 0.706 local terms energy: -258.719963 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -820.210196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.210196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.210196 (E_RNA) where: Base-Base interactions energy: -586.367 where: short stacking energy: -245.829 Base-Backbone interact. energy: -1.295 local terms energy: -232.547647 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -55.994 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -787.854650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.854650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.854650 (E_RNA) where: Base-Base interactions energy: -572.862 where: short stacking energy: -232.804 Base-Backbone interact. energy: -0.072 local terms energy: -214.921059 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -764.197228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.197228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.197228 (E_RNA) where: Base-Base interactions energy: -565.623 where: short stacking energy: -231.238 Base-Backbone interact. energy: -1.713 local terms energy: -196.861581 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -672.712561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.712561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.712561 (E_RNA) where: Base-Base interactions energy: -463.537 where: short stacking energy: -213.315 Base-Backbone interact. energy: -0.318 local terms energy: -208.857669 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -653.553492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.553492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.553492 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -198.174 Base-Backbone interact. energy: -0.856 local terms energy: -211.690604 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -489.767353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767353 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -156.523 Base-Backbone interact. energy: 1.423 local terms energy: -151.536490 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -498.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.149362 (E_RNA) where: Base-Base interactions energy: -322.271 where: short stacking energy: -134.693 Base-Backbone interact. energy: -1.099 local terms energy: -174.779498 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -874.865823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.865823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.865823 (E_RNA) where: Base-Base interactions energy: -625.891 where: short stacking energy: -262.073 Base-Backbone interact. energy: -1.921 local terms energy: -247.054178 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -866.663292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.663292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.663292 (E_RNA) where: Base-Base interactions energy: -623.444 where: short stacking energy: -251.057 Base-Backbone interact. energy: 0.821 local terms energy: -244.040356 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -66.576 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -859.685666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.685666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.685666 (E_RNA) where: Base-Base interactions energy: -614.435 where: short stacking energy: -253.756 Base-Backbone interact. energy: -1.963 local terms energy: -243.288147 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -836.099874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.099874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.099874 (E_RNA) where: Base-Base interactions energy: -605.267 where: short stacking energy: -259.289 Base-Backbone interact. energy: 0.222 local terms energy: -231.055190 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -779.705833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.705833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.705833 (E_RNA) where: Base-Base interactions energy: -550.484 where: short stacking energy: -223.118 Base-Backbone interact. energy: -1.400 local terms energy: -227.821985 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -734.608096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.608096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.608096 (E_RNA) where: Base-Base interactions energy: -526.748 where: short stacking energy: -220.931 Base-Backbone interact. energy: 0.106 local terms energy: -207.965550 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -689.944528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.944528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.944528 (E_RNA) where: Base-Base interactions energy: -459.280 where: short stacking energy: -211.110 Base-Backbone interact. energy: -0.721 local terms energy: -229.943786 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -657.861459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.861459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.861459 (E_RNA) where: Base-Base interactions energy: -458.716 where: short stacking energy: -191.594 Base-Backbone interact. energy: -0.534 local terms energy: -198.611716 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -510.293506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.293506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293506 (E_RNA) where: Base-Base interactions energy: -348.995 where: short stacking energy: -148.442 Base-Backbone interact. energy: 2.750 local terms energy: -164.048583 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -25.721 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -484.974445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.974445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.974445 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.073 local terms energy: -145.800721 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -14.742 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -892.916762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.916762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.916762 (E_RNA) where: Base-Base interactions energy: -631.791 where: short stacking energy: -275.739 Base-Backbone interact. energy: -0.039 local terms energy: -261.086989 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -78.904 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -881.336711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.336711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.336711 (E_RNA) where: Base-Base interactions energy: -634.072 where: short stacking energy: -247.368 Base-Backbone interact. energy: -2.048 local terms energy: -245.216008 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -873.379900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.379900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.379900 (E_RNA) where: Base-Base interactions energy: -633.169 where: short stacking energy: -254.435 Base-Backbone interact. energy: -0.233 local terms energy: -239.977785 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -65.155 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -817.864446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.864446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.864446 (E_RNA) where: Base-Base interactions energy: -592.013 where: short stacking energy: -255.034 Base-Backbone interact. energy: 0.586 local terms energy: -226.437504 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -785.565828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.565828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.565828 (E_RNA) where: Base-Base interactions energy: -558.947 where: short stacking energy: -238.062 Base-Backbone interact. energy: -0.848 local terms energy: -225.771148 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -728.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.795359 (E_RNA) where: Base-Base interactions energy: -513.788 where: short stacking energy: -226.758 Base-Backbone interact. energy: -0.253 local terms energy: -214.754363 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -714.137209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.137209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.137209 (E_RNA) where: Base-Base interactions energy: -507.761 where: short stacking energy: -209.924 Base-Backbone interact. energy: -0.592 local terms energy: -205.784178 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -54.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -614.628507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628507 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -192.230 Base-Backbone interact. energy: -0.742 local terms energy: -185.151449 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -43.113 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -521.183619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183619 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.794 local terms energy: -162.978955 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -453.296014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.296014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.296014 (E_RNA) where: Base-Base interactions energy: -300.280 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.370 local terms energy: -152.645933 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -887.211153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.211153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.211153 (E_RNA) where: Base-Base interactions energy: -620.022 where: short stacking energy: -277.326 Base-Backbone interact. energy: -1.815 local terms energy: -265.374795 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -81.148 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -866.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.939266 (E_RNA) where: Base-Base interactions energy: -628.990 where: short stacking energy: -242.258 Base-Backbone interact. energy: -0.163 local terms energy: -237.786287 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -826.198432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.198432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.198432 (E_RNA) where: Base-Base interactions energy: -586.271 where: short stacking energy: -261.217 Base-Backbone interact. energy: -0.263 local terms energy: -239.664452 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -69.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -841.278889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.278889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.278889 (E_RNA) where: Base-Base interactions energy: -600.509 where: short stacking energy: -245.082 Base-Backbone interact. energy: -0.570 local terms energy: -240.199467 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -60.205 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -786.721463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.721463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.721463 (E_RNA) where: Base-Base interactions energy: -548.985 where: short stacking energy: -230.313 Base-Backbone interact. energy: -1.378 local terms energy: -236.358971 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -720.420363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.420363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.420363 (E_RNA) where: Base-Base interactions energy: -503.599 where: short stacking energy: -213.641 Base-Backbone interact. energy: -1.612 local terms energy: -215.208794 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -745.230741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.230741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.230741 (E_RNA) where: Base-Base interactions energy: -531.966 where: short stacking energy: -238.509 Base-Backbone interact. energy: -0.478 local terms energy: -212.786545 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -59.407 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: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -619.720771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720771 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -180.954 Base-Backbone interact. energy: 1.608 local terms energy: -192.642107 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -463.072869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.072869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.072869 (E_RNA) where: Base-Base interactions energy: -289.245 where: short stacking energy: -140.233 Base-Backbone interact. energy: -2.134 local terms energy: -171.694461 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -24.884 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -481.321831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.321831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.321831 (E_RNA) where: Base-Base interactions energy: -333.637 where: short stacking energy: -150.667 Base-Backbone interact. energy: 0.665 local terms energy: -148.350021 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -19.464 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -871.503693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.503693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.503693 (E_RNA) where: Base-Base interactions energy: -632.822 where: short stacking energy: -275.681 Base-Backbone interact. energy: -3.210 local terms energy: -235.471638 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -839.731392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.731392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.731392 (E_RNA) where: Base-Base interactions energy: -593.846 where: short stacking energy: -255.078 Base-Backbone interact. energy: -0.468 local terms energy: -245.417969 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -854.606227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.606227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.606227 (E_RNA) where: Base-Base interactions energy: -637.676 where: short stacking energy: -263.563 Base-Backbone interact. energy: 0.949 local terms energy: -217.879117 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -838.062634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.062634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.062634 (E_RNA) where: Base-Base interactions energy: -606.137 where: short stacking energy: -245.872 Base-Backbone interact. energy: -2.924 local terms energy: -229.002080 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -808.859036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.859036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.859036 (E_RNA) where: Base-Base interactions energy: -584.371 where: short stacking energy: -250.148 Base-Backbone interact. energy: -0.422 local terms energy: -224.065668 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -748.484159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.484159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.484159 (E_RNA) where: Base-Base interactions energy: -529.038 where: short stacking energy: -222.647 Base-Backbone interact. energy: -0.065 local terms energy: -219.381288 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -65.775 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -707.746078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.746078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.746078 (E_RNA) where: Base-Base interactions energy: -506.295 where: short stacking energy: -220.854 Base-Backbone interact. energy: -0.773 local terms energy: -200.677554 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -653.491838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.491838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.491838 (E_RNA) where: Base-Base interactions energy: -460.486 where: short stacking energy: -206.780 Base-Backbone interact. energy: 2.130 local terms energy: -195.135876 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -521.955305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.955305 (E_RNA) where: Base-Base interactions energy: -323.978 where: short stacking energy: -146.219 Base-Backbone interact. energy: -3.196 local terms energy: -194.781791 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -541.947136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947136 (E_RNA) where: Base-Base interactions energy: -365.825 where: short stacking energy: -158.875 Base-Backbone interact. energy: 2.500 local terms energy: -178.622256 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -868.369121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.369121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.369121 (E_RNA) where: Base-Base interactions energy: -609.671 where: short stacking energy: -259.495 Base-Backbone interact. energy: -0.364 local terms energy: -258.334067 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -71.575 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -844.339428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.339428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.339428 (E_RNA) where: Base-Base interactions energy: -589.271 where: short stacking energy: -240.246 Base-Backbone interact. energy: -0.659 local terms energy: -254.409385 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -846.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.104794 (E_RNA) where: Base-Base interactions energy: -613.200 where: short stacking energy: -243.014 Base-Backbone interact. energy: -1.468 local terms energy: -231.436628 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -835.496308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.496308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.496308 (E_RNA) where: Base-Base interactions energy: -616.907 where: short stacking energy: -257.276 Base-Backbone interact. energy: -1.338 local terms energy: -217.250414 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -58.266 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -774.913065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.913065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.913065 (E_RNA) where: Base-Base interactions energy: -552.733 where: short stacking energy: -234.525 Base-Backbone interact. energy: 0.034 local terms energy: -222.213733 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -722.827051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.827051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.827051 (E_RNA) where: Base-Base interactions energy: -507.899 where: short stacking energy: -233.642 Base-Backbone interact. energy: -1.589 local terms energy: -213.339114 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -704.840807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.840807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.840807 (E_RNA) where: Base-Base interactions energy: -496.127 where: short stacking energy: -227.976 Base-Backbone interact. energy: 0.707 local terms energy: -209.420832 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -60.474 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -621.861938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.861938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.861938 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.754 local terms energy: -190.422853 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -524.191867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.191867 (E_RNA) where: Base-Base interactions energy: -349.805 where: short stacking energy: -153.817 Base-Backbone interact. energy: 0.212 local terms energy: -174.598315 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -491.261653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.261653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261653 (E_RNA) where: Base-Base interactions energy: -326.329 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.420 local terms energy: -164.512649 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -880.191594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.191594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.191594 (E_RNA) where: Base-Base interactions energy: -619.408 where: short stacking energy: -259.278 Base-Backbone interact. energy: -1.593 local terms energy: -259.190861 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -854.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.678103 (E_RNA) where: Base-Base interactions energy: -628.152 where: short stacking energy: -248.190 Base-Backbone interact. energy: -0.742 local terms energy: -225.784157 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -831.096536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.096536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.096536 (E_RNA) where: Base-Base interactions energy: -587.682 where: short stacking energy: -237.287 Base-Backbone interact. energy: -1.754 local terms energy: -241.660982 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -68.682 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -821.519159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.519159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.519159 (E_RNA) where: Base-Base interactions energy: -584.209 where: short stacking energy: -243.164 Base-Backbone interact. energy: -1.908 local terms energy: -235.402346 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -779.298517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.298517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.298517 (E_RNA) where: Base-Base interactions energy: -568.314 where: short stacking energy: -249.336 Base-Backbone interact. energy: -1.690 local terms energy: -209.295481 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -721.963709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.963709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.963709 (E_RNA) where: Base-Base interactions energy: -497.808 where: short stacking energy: -206.676 Base-Backbone interact. energy: 0.655 local terms energy: -224.810066 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -681.338340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.338340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.338340 (E_RNA) where: Base-Base interactions energy: -465.251 where: short stacking energy: -201.114 Base-Backbone interact. energy: -1.063 local terms energy: -215.024823 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -53.953 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -559.742913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742913 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.312 local terms energy: -189.284679 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -42.124 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -588.573884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573884 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -165.861 Base-Backbone interact. energy: -1.342 local terms energy: -179.777004 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -513.973157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.973157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.973157 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -173.308 Base-Backbone interact. energy: 0.655 local terms energy: -159.132507 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -884.743111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.743111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.743111 (E_RNA) where: Base-Base interactions energy: -622.927 where: short stacking energy: -266.998 Base-Backbone interact. energy: -0.244 local terms energy: -261.572455 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -76.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -871.160222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.160222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.160222 (E_RNA) where: Base-Base interactions energy: -627.224 where: short stacking energy: -254.333 Base-Backbone interact. energy: -2.321 local terms energy: -241.615303 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -64.640 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -831.416991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.416991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.416991 (E_RNA) where: Base-Base interactions energy: -587.332 where: short stacking energy: -242.439 Base-Backbone interact. energy: 0.000 local terms energy: -244.084814 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -832.465711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.465711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.465711 (E_RNA) where: Base-Base interactions energy: -602.528 where: short stacking energy: -251.650 Base-Backbone interact. energy: 0.268 local terms energy: -230.205718 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -58.652 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -785.725642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.725642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.725642 (E_RNA) where: Base-Base interactions energy: -553.305 where: short stacking energy: -239.610 Base-Backbone interact. energy: -3.670 local terms energy: -228.750931 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -726.063671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.063671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.063671 (E_RNA) where: Base-Base interactions energy: -506.063 where: short stacking energy: -213.452 Base-Backbone interact. energy: 0.180 local terms energy: -220.181102 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -705.606318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.606318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.606318 (E_RNA) where: Base-Base interactions energy: -498.410 where: short stacking energy: -216.808 Base-Backbone interact. energy: 0.764 local terms energy: -207.960115 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -552.456813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456813 (E_RNA) where: Base-Base interactions energy: -363.144 where: short stacking energy: -176.366 Base-Backbone interact. energy: 0.270 local terms energy: -189.583154 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -611.965184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.965184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.965184 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.646 local terms energy: -192.913351 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -46.307 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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -458.936631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.936631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.936631 (E_RNA) where: Base-Base interactions energy: -298.423 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.975 local terms energy: -159.538420 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -19.244 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: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -880.226346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.226346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.226346 (E_RNA) where: Base-Base interactions energy: -630.370 where: short stacking energy: -277.531 Base-Backbone interact. energy: -0.576 local terms energy: -249.280196 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -866.521431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.521431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.521431 (E_RNA) where: Base-Base interactions energy: -612.494 where: short stacking energy: -245.152 Base-Backbone interact. energy: -0.063 local terms energy: -253.964472 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -833.298140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.298140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.298140 (E_RNA) where: Base-Base interactions energy: -590.645 where: short stacking energy: -250.932 Base-Backbone interact. energy: -1.676 local terms energy: -240.976625 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -849.168592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.168592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.168592 (E_RNA) where: Base-Base interactions energy: -628.930 where: short stacking energy: -257.312 Base-Backbone interact. energy: 0.309 local terms energy: -220.548242 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -769.095329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.095329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.095329 (E_RNA) where: Base-Base interactions energy: -539.981 where: short stacking energy: -222.372 Base-Backbone interact. energy: -1.612 local terms energy: -227.502068 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -56.703 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -727.491590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.491590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.491590 (E_RNA) where: Base-Base interactions energy: -513.554 where: short stacking energy: -220.447 Base-Backbone interact. energy: -0.871 local terms energy: -213.066706 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -726.618929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.618929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.618929 (E_RNA) where: Base-Base interactions energy: -506.134 where: short stacking energy: -216.261 Base-Backbone interact. energy: -1.296 local terms energy: -219.189450 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -62.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -617.127940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.127940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.127940 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -189.815 Base-Backbone interact. energy: -0.851 local terms energy: -191.687006 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -541.761444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.761444 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -176.846 Base-Backbone interact. energy: -0.130 local terms energy: -173.757361 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -450.773081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.773081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.773081 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.849 local terms energy: -168.308220 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -896.198791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.198791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.198791 (E_RNA) where: Base-Base interactions energy: -639.029 where: short stacking energy: -258.356 Base-Backbone interact. energy: -2.450 local terms energy: -254.719659 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -870.493428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.493428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.493428 (E_RNA) where: Base-Base interactions energy: -614.588 where: short stacking energy: -250.005 Base-Backbone interact. energy: -1.690 local terms energy: -254.215729 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -73.763 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -830.798371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.798371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.798371 (E_RNA) where: Base-Base interactions energy: -588.299 where: short stacking energy: -254.034 Base-Backbone interact. energy: -1.276 local terms energy: -241.223164 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -71.277 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -836.071780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.071780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.071780 (E_RNA) where: Base-Base interactions energy: -615.272 where: short stacking energy: -229.147 Base-Backbone interact. energy: -0.854 local terms energy: -219.946305 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -59.863 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -776.014032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.014032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.014032 (E_RNA) where: Base-Base interactions energy: -552.625 where: short stacking energy: -228.906 Base-Backbone interact. energy: 0.114 local terms energy: -223.503115 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -752.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.760251 (E_RNA) where: Base-Base interactions energy: -535.919 where: short stacking energy: -228.642 Base-Backbone interact. energy: -0.828 local terms energy: -216.013545 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -740.586492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.586492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.586492 (E_RNA) where: Base-Base interactions energy: -509.189 where: short stacking energy: -239.515 Base-Backbone interact. energy: -2.169 local terms energy: -229.228902 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -619.264634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.264634 (E_RNA) where: Base-Base interactions energy: -431.433 where: short stacking energy: -187.679 Base-Backbone interact. energy: -1.088 local terms energy: -186.743380 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -39.513 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -532.413204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.413204 (E_RNA) where: Base-Base interactions energy: -360.976 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.500 local terms energy: -170.938007 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -32.420 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -462.450843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.450843 (E_RNA) where: Base-Base interactions energy: -294.573 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.661 local terms energy: -167.217006 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -872.171317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.171317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.171317 (E_RNA) where: Base-Base interactions energy: -624.361 where: short stacking energy: -247.126 Base-Backbone interact. energy: -0.318 local terms energy: -247.492912 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -848.633008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.633008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.633008 (E_RNA) where: Base-Base interactions energy: -612.555 where: short stacking energy: -253.081 Base-Backbone interact. energy: -0.403 local terms energy: -235.674621 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -70.352 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -862.207979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.207979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.207979 (E_RNA) where: Base-Base interactions energy: -617.304 where: short stacking energy: -270.891 Base-Backbone interact. energy: -2.522 local terms energy: -242.382618 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -72.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -805.840426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.840426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.840426 (E_RNA) where: Base-Base interactions energy: -585.820 where: short stacking energy: -247.760 Base-Backbone interact. energy: -0.752 local terms energy: -219.267515 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -54.703 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: 385 Temperature: 1.100000 Total energy: -804.171509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.171509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.171509 (E_RNA) where: Base-Base interactions energy: -602.024 where: short stacking energy: -221.169 Base-Backbone interact. energy: -0.039 local terms energy: -202.108964 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -742.771562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.771562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.771562 (E_RNA) where: Base-Base interactions energy: -514.054 where: short stacking energy: -238.653 Base-Backbone interact. energy: -1.285 local terms energy: -227.432429 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -58.680 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -717.709980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.709980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.709980 (E_RNA) where: Base-Base interactions energy: -514.864 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.468 local terms energy: -202.378326 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -61.146 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -622.752483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.752483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.752483 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -174.799 Base-Backbone interact. energy: 0.686 local terms energy: -204.826898 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -43.237 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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -537.400342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.400342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400342 (E_RNA) where: Base-Base interactions energy: -353.560 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.360 local terms energy: -183.480908 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -436.273120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.273120 (E_RNA) where: Base-Base interactions energy: -289.622 where: short stacking energy: -124.927 Base-Backbone interact. energy: -1.022 local terms energy: -145.629481 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -880.391615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.391615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.391615 (E_RNA) where: Base-Base interactions energy: -644.472 where: short stacking energy: -252.274 Base-Backbone interact. energy: -0.566 local terms energy: -235.354175 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -62.822 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -835.971179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.971179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.971179 (E_RNA) where: Base-Base interactions energy: -599.915 where: short stacking energy: -254.478 Base-Backbone interact. energy: -0.185 local terms energy: -235.871517 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -66.429 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -841.485774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.485774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.485774 (E_RNA) where: Base-Base interactions energy: -600.313 where: short stacking energy: -250.695 Base-Backbone interact. energy: -0.696 local terms energy: -240.476495 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -67.755 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -783.048641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.048641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.048641 (E_RNA) where: Base-Base interactions energy: -540.718 where: short stacking energy: -237.920 Base-Backbone interact. energy: -1.780 local terms energy: -240.550773 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -817.408985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.408985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.408985 (E_RNA) where: Base-Base interactions energy: -595.869 where: short stacking energy: -240.615 Base-Backbone interact. energy: -0.196 local terms energy: -221.343438 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -758.066699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.066699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.066699 (E_RNA) where: Base-Base interactions energy: -511.719 where: short stacking energy: -241.591 Base-Backbone interact. energy: -0.287 local terms energy: -246.060846 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -733.194746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.194746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.194746 (E_RNA) where: Base-Base interactions energy: -523.898 where: short stacking energy: -219.681 Base-Backbone interact. energy: -0.320 local terms energy: -208.976811 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -52.767 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -616.551767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.551767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.551767 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -187.892 Base-Backbone interact. energy: 0.136 local terms energy: -185.026820 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -529.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649089 (E_RNA) where: Base-Base interactions energy: -354.068 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.639 local terms energy: -174.942216 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -36.059 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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -466.912227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.912227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.912227 (E_RNA) where: Base-Base interactions energy: -297.901 where: short stacking energy: -135.842 Base-Backbone interact. energy: 0.087 local terms energy: -169.098400 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -891.020567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.020567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.020567 (E_RNA) where: Base-Base interactions energy: -641.759 where: short stacking energy: -259.962 Base-Backbone interact. energy: -0.721 local terms energy: -248.541374 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -827.057238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.057238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.057238 (E_RNA) where: Base-Base interactions energy: -579.687 where: short stacking energy: -257.752 Base-Backbone interact. energy: -0.909 local terms energy: -246.461615 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -842.953745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.953745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.953745 (E_RNA) where: Base-Base interactions energy: -591.531 where: short stacking energy: -249.120 Base-Backbone interact. energy: -0.634 local terms energy: -250.788485 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -822.123159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.123159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.123159 (E_RNA) where: Base-Base interactions energy: -590.766 where: short stacking energy: -240.502 Base-Backbone interact. energy: -0.786 local terms energy: -230.571561 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -769.973711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.973711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.973711 (E_RNA) where: Base-Base interactions energy: -557.982 where: short stacking energy: -237.372 Base-Backbone interact. energy: -0.291 local terms energy: -211.701309 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -752.812091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.812091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.812091 (E_RNA) where: Base-Base interactions energy: -542.424 where: short stacking energy: -235.744 Base-Backbone interact. energy: -1.414 local terms energy: -208.974035 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -722.339456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.339456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.339456 (E_RNA) where: Base-Base interactions energy: -500.283 where: short stacking energy: -219.347 Base-Backbone interact. energy: -0.316 local terms energy: -221.740299 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -540.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704664 (E_RNA) where: Base-Base interactions energy: -346.594 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.419 local terms energy: -193.691647 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -580.690414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690414 (E_RNA) where: Base-Base interactions energy: -386.933 where: short stacking energy: -158.102 Base-Backbone interact. energy: 0.913 local terms energy: -194.671146 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -516.304762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.304762 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.837 local terms energy: -163.794446 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -881.156847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.156847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.156847 (E_RNA) where: Base-Base interactions energy: -631.228 where: short stacking energy: -245.397 Base-Backbone interact. energy: 0.071 local terms energy: -250.000044 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -67.575 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -822.672938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.672938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.672938 (E_RNA) where: Base-Base interactions energy: -598.853 where: short stacking energy: -251.855 Base-Backbone interact. energy: 0.067 local terms energy: -223.886890 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -65.218 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -835.113443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.113443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.113443 (E_RNA) where: Base-Base interactions energy: -602.542 where: short stacking energy: -251.912 Base-Backbone interact. energy: -1.775 local terms energy: -230.796451 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -815.967433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.967433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.967433 (E_RNA) where: Base-Base interactions energy: -587.647 where: short stacking energy: -245.988 Base-Backbone interact. energy: -1.398 local terms energy: -226.922818 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -64.261 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -737.667595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.667595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.667595 (E_RNA) where: Base-Base interactions energy: -527.809 where: short stacking energy: -223.519 Base-Backbone interact. energy: -1.098 local terms energy: -208.760995 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -746.952604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.952604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.952604 (E_RNA) where: Base-Base interactions energy: -522.426 where: short stacking energy: -219.879 Base-Backbone interact. energy: -2.070 local terms energy: -222.456311 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -718.579821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.579821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.579821 (E_RNA) where: Base-Base interactions energy: -483.425 where: short stacking energy: -219.982 Base-Backbone interact. energy: -0.538 local terms energy: -234.616950 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -66.829 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -539.477178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.477178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.477178 (E_RNA) where: Base-Base interactions energy: -360.942 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.103 local terms energy: -178.432335 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -540.463637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463637 (E_RNA) where: Base-Base interactions energy: -342.905 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.750 local terms energy: -196.808568 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -520.580293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.580293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580293 (E_RNA) where: Base-Base interactions energy: -346.069 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.100 local terms energy: -174.411528 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -32.521 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -870.234638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.234638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.234638 (E_RNA) where: Base-Base interactions energy: -627.635 where: short stacking energy: -242.994 Base-Backbone interact. energy: -0.575 local terms energy: -242.024514 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -845.589692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.589692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.589692 (E_RNA) where: Base-Base interactions energy: -609.759 where: short stacking energy: -260.558 Base-Backbone interact. energy: -0.913 local terms energy: -234.918312 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -69.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -849.568505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.568505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.568505 (E_RNA) where: Base-Base interactions energy: -592.486 where: short stacking energy: -256.715 Base-Backbone interact. energy: -0.976 local terms energy: -256.105939 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -73.668 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: 389 Temperature: 1.050000 Total energy: -818.425098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.425098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.425098 (E_RNA) where: Base-Base interactions energy: -587.141 where: short stacking energy: -236.515 Base-Backbone interact. energy: -2.069 local terms energy: -229.214759 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -748.855266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.855266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.855266 (E_RNA) where: Base-Base interactions energy: -533.939 where: short stacking energy: -223.337 Base-Backbone interact. energy: -0.829 local terms energy: -214.087180 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -744.038393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.038393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.038393 (E_RNA) where: Base-Base interactions energy: -535.780 where: short stacking energy: -231.709 Base-Backbone interact. energy: -0.621 local terms energy: -207.637766 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -733.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.611097 (E_RNA) where: Base-Base interactions energy: -522.520 where: short stacking energy: -223.402 Base-Backbone interact. energy: -0.587 local terms energy: -210.504457 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -560.179019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179019 (E_RNA) where: Base-Base interactions energy: -369.159 where: short stacking energy: -187.885 Base-Backbone interact. energy: -0.307 local terms energy: -190.712932 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.538 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -549.479117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479117 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -145.129 Base-Backbone interact. energy: 2.603 local terms energy: -173.965649 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -528.859766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859766 (E_RNA) where: Base-Base interactions energy: -353.752 where: short stacking energy: -158.636 Base-Backbone interact. energy: -1.206 local terms energy: -173.902466 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -881.420835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.420835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.420835 (E_RNA) where: Base-Base interactions energy: -638.407 where: short stacking energy: -243.524 Base-Backbone interact. energy: -0.887 local terms energy: -242.127219 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -839.782855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.782855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.782855 (E_RNA) where: Base-Base interactions energy: -598.083 where: short stacking energy: -248.004 Base-Backbone interact. energy: 0.699 local terms energy: -242.398867 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -849.115711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.115711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.115711 (E_RNA) where: Base-Base interactions energy: -611.274 where: short stacking energy: -263.733 Base-Backbone interact. energy: -1.231 local terms energy: -236.610763 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -73.255 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -819.509527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.509527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.509527 (E_RNA) where: Base-Base interactions energy: -599.297 where: short stacking energy: -231.685 Base-Backbone interact. energy: 0.896 local terms energy: -221.107886 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -52.294 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: 390 Temperature: 1.100000 Total energy: -764.640871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.640871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.640871 (E_RNA) where: Base-Base interactions energy: -539.653 where: short stacking energy: -235.052 Base-Backbone interact. energy: -0.907 local terms energy: -224.080451 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -723.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.908809 (E_RNA) where: Base-Base interactions energy: -513.179 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.601 local terms energy: -210.129548 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -695.352247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.352247 (E_RNA) where: Base-Base interactions energy: -488.419 where: short stacking energy: -217.383 Base-Backbone interact. energy: -1.470 local terms energy: -205.462293 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -560.308127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308127 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.230 local terms energy: -180.278413 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -550.650674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650674 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.968 local terms energy: -166.804166 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -29.997 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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -558.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438280 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -159.962 Base-Backbone interact. energy: -2.412 local terms energy: -177.564099 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -880.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.147203 (E_RNA) where: Base-Base interactions energy: -629.984 where: short stacking energy: -246.081 Base-Backbone interact. energy: -0.772 local terms energy: -249.391789 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -870.753414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.753414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.753414 (E_RNA) where: Base-Base interactions energy: -608.940 where: short stacking energy: -275.756 Base-Backbone interact. energy: -1.502 local terms energy: -260.311627 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -78.856 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: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -836.955226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.955226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.955226 (E_RNA) where: Base-Base interactions energy: -596.643 where: short stacking energy: -253.867 Base-Backbone interact. energy: -0.525 local terms energy: -239.787435 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -68.419 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -829.860886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.860886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.860886 (E_RNA) where: Base-Base interactions energy: -597.992 where: short stacking energy: -244.073 Base-Backbone interact. energy: -0.714 local terms energy: -231.154814 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -793.328083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.328083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.328083 (E_RNA) where: Base-Base interactions energy: -564.164 where: short stacking energy: -238.938 Base-Backbone interact. energy: -0.579 local terms energy: -228.584820 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -726.538055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.538055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.538055 (E_RNA) where: Base-Base interactions energy: -498.052 where: short stacking energy: -206.041 Base-Backbone interact. energy: -1.097 local terms energy: -227.389958 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -727.990287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.990287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.990287 (E_RNA) where: Base-Base interactions energy: -509.134 where: short stacking energy: -229.993 Base-Backbone interact. energy: -1.173 local terms energy: -217.683446 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -592.897356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897356 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.522 local terms energy: -199.959180 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -46.088 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -497.324273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.324273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.324273 (E_RNA) where: Base-Base interactions energy: -332.659 where: short stacking energy: -150.175 Base-Backbone interact. energy: -1.484 local terms energy: -163.180550 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -550.701586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701586 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.673 local terms energy: -175.726129 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -877.518790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.518790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.518790 (E_RNA) where: Base-Base interactions energy: -642.996 where: short stacking energy: -255.280 Base-Backbone interact. energy: -1.709 local terms energy: -232.813480 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -65.527 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -877.413145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.413145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.413145 (E_RNA) where: Base-Base interactions energy: -627.352 where: short stacking energy: -281.537 Base-Backbone interact. energy: -1.053 local terms energy: -249.008389 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -81.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -841.679691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.679691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.679691 (E_RNA) where: Base-Base interactions energy: -597.918 where: short stacking energy: -248.200 Base-Backbone interact. energy: -1.488 local terms energy: -242.273782 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -74.745 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -838.053486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.053486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.053486 (E_RNA) where: Base-Base interactions energy: -614.297 where: short stacking energy: -236.458 Base-Backbone interact. energy: -1.634 local terms energy: -222.122888 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -767.883654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.883654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.883654 (E_RNA) where: Base-Base interactions energy: -552.330 where: short stacking energy: -225.127 Base-Backbone interact. energy: -1.052 local terms energy: -214.502052 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -732.658213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.658213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.658213 (E_RNA) where: Base-Base interactions energy: -515.514 where: short stacking energy: -210.984 Base-Backbone interact. energy: -0.463 local terms energy: -216.681998 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -705.645785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.645785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.645785 (E_RNA) where: Base-Base interactions energy: -487.152 where: short stacking energy: -221.318 Base-Backbone interact. energy: -0.268 local terms energy: -218.225273 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -609.336224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336224 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -186.342 Base-Backbone interact. energy: -0.369 local terms energy: -196.935090 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.455 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -553.199300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.199300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.199300 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.391 local terms energy: -190.408105 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -519.171716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.171716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.171716 (E_RNA) where: Base-Base interactions energy: -343.859 where: short stacking energy: -151.610 Base-Backbone interact. energy: 0.344 local terms energy: -175.656512 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -887.953033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.953033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.953033 (E_RNA) where: Base-Base interactions energy: -649.339 where: short stacking energy: -268.436 Base-Backbone interact. energy: -0.875 local terms energy: -237.739742 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -63.213 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -866.276852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.276852 (E_RNA) where: Base-Base interactions energy: -609.336 where: short stacking energy: -264.861 Base-Backbone interact. energy: -1.331 local terms energy: -255.609256 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -828.154386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.154386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.154386 (E_RNA) where: Base-Base interactions energy: -577.160 where: short stacking energy: -253.436 Base-Backbone interact. energy: 0.573 local terms energy: -251.567766 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -71.382 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: 393 Temperature: 1.050000 Total energy: -828.291309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.291309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.291309 (E_RNA) where: Base-Base interactions energy: -613.599 where: short stacking energy: -246.676 Base-Backbone interact. energy: -1.707 local terms energy: -212.985833 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -789.449106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.449106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.449106 (E_RNA) where: Base-Base interactions energy: -553.204 where: short stacking energy: -231.918 Base-Backbone interact. energy: -2.121 local terms energy: -234.124197 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -724.822901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.822901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.822901 (E_RNA) where: Base-Base interactions energy: -500.394 where: short stacking energy: -214.031 Base-Backbone interact. energy: -1.348 local terms energy: -223.081166 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -705.478203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.478203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.478203 (E_RNA) where: Base-Base interactions energy: -499.065 where: short stacking energy: -225.538 Base-Backbone interact. energy: -0.888 local terms energy: -205.525871 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -593.416315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416315 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -186.419 Base-Backbone interact. energy: -1.541 local terms energy: -187.949174 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -607.376033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.376033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376033 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -192.643 Base-Backbone interact. energy: -2.216 local terms energy: -177.065368 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -39.073 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: 393 Temperature: 1.350000 Total energy: -518.389258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.389258 (E_RNA) where: Base-Base interactions energy: -357.864 where: short stacking energy: -146.390 Base-Backbone interact. energy: 0.519 local terms energy: -161.044341 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -891.840519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.840519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.840519 (E_RNA) where: Base-Base interactions energy: -629.966 where: short stacking energy: -278.889 Base-Backbone interact. energy: 0.467 local terms energy: -262.340822 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -873.168393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.168393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.168393 (E_RNA) where: Base-Base interactions energy: -627.823 where: short stacking energy: -243.957 Base-Backbone interact. energy: -2.454 local terms energy: -242.891535 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -67.370 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -861.758334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.758334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.758334 (E_RNA) where: Base-Base interactions energy: -637.242 where: short stacking energy: -242.743 Base-Backbone interact. energy: -1.017 local terms energy: -223.498686 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -815.213794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.213794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.213794 (E_RNA) where: Base-Base interactions energy: -587.737 where: short stacking energy: -235.428 Base-Backbone interact. energy: -1.268 local terms energy: -226.208699 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -66.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -791.629613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.629613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.629613 (E_RNA) where: Base-Base interactions energy: -563.281 where: short stacking energy: -237.874 Base-Backbone interact. energy: -1.903 local terms energy: -226.446117 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -723.185405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.185405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.185405 (E_RNA) where: Base-Base interactions energy: -506.043 where: short stacking energy: -220.988 Base-Backbone interact. energy: -0.790 local terms energy: -216.352018 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -721.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.850920 (E_RNA) where: Base-Base interactions energy: -525.932 where: short stacking energy: -227.323 Base-Backbone interact. energy: -1.025 local terms energy: -194.893480 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -584.938006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938006 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -163.081 Base-Backbone interact. energy: -1.642 local terms energy: -181.321448 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -574.419097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419097 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -173.515 Base-Backbone interact. energy: 0.890 local terms energy: -169.641182 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -36.177 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -495.532363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532363 (E_RNA) where: Base-Base interactions energy: -329.902 where: short stacking energy: -151.804 Base-Backbone interact. energy: 2.164 local terms energy: -167.794798 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -888.998296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.998296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.998296 (E_RNA) where: Base-Base interactions energy: -628.954 where: short stacking energy: -268.600 Base-Backbone interact. energy: -0.987 local terms energy: -259.057206 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -872.153206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.153206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.153206 (E_RNA) where: Base-Base interactions energy: -625.253 where: short stacking energy: -260.983 Base-Backbone interact. energy: 1.227 local terms energy: -248.127319 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -848.710249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.710249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.710249 (E_RNA) where: Base-Base interactions energy: -633.655 where: short stacking energy: -240.744 Base-Backbone interact. energy: -1.097 local terms energy: -213.958100 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -802.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.574075 (E_RNA) where: Base-Base interactions energy: -568.726 where: short stacking energy: -238.852 Base-Backbone interact. energy: 0.059 local terms energy: -233.906600 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -63.420 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: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -795.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.283600 (E_RNA) where: Base-Base interactions energy: -576.962 where: short stacking energy: -243.922 Base-Backbone interact. energy: -1.614 local terms energy: -216.706902 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -740.246878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.246878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.246878 (E_RNA) where: Base-Base interactions energy: -513.272 where: short stacking energy: -226.607 Base-Backbone interact. energy: -2.132 local terms energy: -224.842197 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -685.726854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.726854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.726854 (E_RNA) where: Base-Base interactions energy: -487.539 where: short stacking energy: -215.555 Base-Backbone interact. energy: -1.126 local terms energy: -197.061307 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -48.960 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -601.388976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388976 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -195.493 Base-Backbone interact. energy: -0.311 local terms energy: -190.993758 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.886 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -592.939323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.939323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939323 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -186.382 Base-Backbone interact. energy: -0.296 local terms energy: -187.971590 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -479.221233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.221233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221233 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -129.908 Base-Backbone interact. energy: -1.150 local terms energy: -164.062903 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -882.310745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.310745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.310745 (E_RNA) where: Base-Base interactions energy: -628.517 where: short stacking energy: -259.579 Base-Backbone interact. energy: -0.512 local terms energy: -253.281109 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -873.986080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.986080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.986080 (E_RNA) where: Base-Base interactions energy: -620.794 where: short stacking energy: -269.191 Base-Backbone interact. energy: -1.704 local terms energy: -251.488666 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -856.755537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.755537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.755537 (E_RNA) where: Base-Base interactions energy: -632.668 where: short stacking energy: -240.508 Base-Backbone interact. energy: -1.900 local terms energy: -222.187888 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -803.445787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.445787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.445787 (E_RNA) where: Base-Base interactions energy: -583.259 where: short stacking energy: -249.404 Base-Backbone interact. energy: -0.719 local terms energy: -219.468334 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -67.448 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -785.639848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.639848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.639848 (E_RNA) where: Base-Base interactions energy: -554.748 where: short stacking energy: -241.911 Base-Backbone interact. energy: -0.438 local terms energy: -230.453737 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -66.526 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -768.798501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.798501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.798501 (E_RNA) where: Base-Base interactions energy: -535.737 where: short stacking energy: -222.495 Base-Backbone interact. energy: 3.141 local terms energy: -236.202624 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -718.589584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.589584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.589584 (E_RNA) where: Base-Base interactions energy: -492.160 where: short stacking energy: -225.252 Base-Backbone interact. energy: -0.130 local terms energy: -226.299341 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -620.133725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.133725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.133725 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -180.982 Base-Backbone interact. energy: -0.351 local terms energy: -191.027740 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -519.041287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.041287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041287 (E_RNA) where: Base-Base interactions energy: -343.727 where: short stacking energy: -151.733 Base-Backbone interact. energy: -1.746 local terms energy: -173.568330 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -34.248 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -606.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882172 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -180.691 Base-Backbone interact. energy: -0.272 local terms energy: -166.855221 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -873.979114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.979114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.979114 (E_RNA) where: Base-Base interactions energy: -623.001 where: short stacking energy: -257.460 Base-Backbone interact. energy: -2.170 local terms energy: -248.808115 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -881.724666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.724666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.724666 (E_RNA) where: Base-Base interactions energy: -620.095 where: short stacking energy: -269.183 Base-Backbone interact. energy: -0.311 local terms energy: -261.318277 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -76.557 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -850.768101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.768101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.768101 (E_RNA) where: Base-Base interactions energy: -625.616 where: short stacking energy: -245.105 Base-Backbone interact. energy: -0.432 local terms energy: -224.720493 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -57.992 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -805.273191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.273191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.273191 (E_RNA) where: Base-Base interactions energy: -575.745 where: short stacking energy: -241.751 Base-Backbone interact. energy: -0.934 local terms energy: -228.594475 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -788.642890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.642890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.642890 (E_RNA) where: Base-Base interactions energy: -552.582 where: short stacking energy: -232.000 Base-Backbone interact. energy: -1.505 local terms energy: -234.555903 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -765.258205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.258205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.258205 (E_RNA) where: Base-Base interactions energy: -540.923 where: short stacking energy: -238.526 Base-Backbone interact. energy: -0.198 local terms energy: -224.136945 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -63.362 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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -721.069836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.069836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.069836 (E_RNA) where: Base-Base interactions energy: -499.330 where: short stacking energy: -226.986 Base-Backbone interact. energy: -0.602 local terms energy: -221.137422 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -592.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333871 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -187.723 Base-Backbone interact. energy: -1.311 local terms energy: -195.239497 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -46.506 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -542.907497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.907497 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.687 local terms energy: -180.445340 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -528.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.414301 (E_RNA) where: Base-Base interactions energy: -355.907 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.252 local terms energy: -172.255428 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -876.880472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.880472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.880472 (E_RNA) where: Base-Base interactions energy: -617.990 where: short stacking energy: -253.799 Base-Backbone interact. energy: -0.456 local terms energy: -258.435065 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -858.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.971794 (E_RNA) where: Base-Base interactions energy: -606.615 where: short stacking energy: -270.315 Base-Backbone interact. energy: -0.557 local terms energy: -251.799408 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -78.251 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -850.858183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.858183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.858183 (E_RNA) where: Base-Base interactions energy: -616.293 where: short stacking energy: -242.742 Base-Backbone interact. energy: -1.534 local terms energy: -233.031125 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -797.058276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.058276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.058276 (E_RNA) where: Base-Base interactions energy: -573.030 where: short stacking energy: -245.332 Base-Backbone interact. energy: -0.209 local terms energy: -223.819132 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -68.589 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -756.662933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.662933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.662933 (E_RNA) where: Base-Base interactions energy: -532.749 where: short stacking energy: -224.437 Base-Backbone interact. energy: -0.656 local terms energy: -223.258208 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -55.721 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: 398 Temperature: 1.150000 Total energy: -751.727200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.727200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.727200 (E_RNA) where: Base-Base interactions energy: -531.504 where: short stacking energy: -240.415 Base-Backbone interact. energy: 0.622 local terms energy: -220.845073 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -711.059030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.059030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.059030 (E_RNA) where: Base-Base interactions energy: -495.606 where: short stacking energy: -225.912 Base-Backbone interact. energy: -0.586 local terms energy: -214.866747 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -598.932715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932715 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -182.677 Base-Backbone interact. energy: -0.198 local terms energy: -188.044580 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -525.645741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.645741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645741 (E_RNA) where: Base-Base interactions energy: -355.302 where: short stacking energy: -154.316 Base-Backbone interact. energy: -1.280 local terms energy: -169.064221 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -489.739485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739485 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.231 local terms energy: -155.352025 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -29.561 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -878.879246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.879246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.879246 (E_RNA) where: Base-Base interactions energy: -627.480 where: short stacking energy: -250.836 Base-Backbone interact. energy: -0.547 local terms energy: -250.852641 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -70.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -870.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.528228 (E_RNA) where: Base-Base interactions energy: -638.402 where: short stacking energy: -248.429 Base-Backbone interact. energy: -2.096 local terms energy: -230.030167 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -861.330858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.330858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.330858 (E_RNA) where: Base-Base interactions energy: -601.690 where: short stacking energy: -264.352 Base-Backbone interact. energy: -0.597 local terms energy: -259.044175 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -813.536091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.536091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.536091 (E_RNA) where: Base-Base interactions energy: -585.461 where: short stacking energy: -251.535 Base-Backbone interact. energy: -0.705 local terms energy: -227.369462 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -772.665773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.665773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.665773 (E_RNA) where: Base-Base interactions energy: -545.209 where: short stacking energy: -224.566 Base-Backbone interact. energy: 0.697 local terms energy: -228.153018 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -65.069 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -732.276370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.276370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.276370 (E_RNA) where: Base-Base interactions energy: -516.103 where: short stacking energy: -227.117 Base-Backbone interact. energy: 0.673 local terms energy: -216.847032 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -65.395 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -719.472734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.472734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.472734 (E_RNA) where: Base-Base interactions energy: -502.082 where: short stacking energy: -209.846 Base-Backbone interact. energy: 3.201 local terms energy: -220.591957 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -53.452 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -605.998358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998358 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -186.926 Base-Backbone interact. energy: -0.769 local terms energy: -172.146609 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -534.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.587884 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -166.081 Base-Backbone interact. energy: -2.016 local terms energy: -173.168993 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -44.066 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -481.042991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.042991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.042991 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -155.688 Base-Backbone interact. energy: 1.264 local terms energy: -173.186069 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -880.532038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.532038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.532038 (E_RNA) where: Base-Base interactions energy: -635.180 where: short stacking energy: -251.984 Base-Backbone interact. energy: 0.190 local terms energy: -245.541588 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -873.122776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.122776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.122776 (E_RNA) where: Base-Base interactions energy: -640.693 where: short stacking energy: -242.378 Base-Backbone interact. energy: 2.894 local terms energy: -235.323702 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -859.150902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.150902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.150902 (E_RNA) where: Base-Base interactions energy: -609.938 where: short stacking energy: -262.166 Base-Backbone interact. energy: -1.363 local terms energy: -247.850253 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -76.978 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -816.910812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.910812 (E_RNA) where: Base-Base interactions energy: -585.488 where: short stacking energy: -254.943 Base-Backbone interact. energy: -1.191 local terms energy: -230.232083 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -772.510601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.510601 (E_RNA) where: Base-Base interactions energy: -524.491 where: short stacking energy: -242.629 Base-Backbone interact. energy: -0.214 local terms energy: -247.805809 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -70.841 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -755.743913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.743913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.743913 (E_RNA) where: Base-Base interactions energy: -532.263 where: short stacking energy: -230.881 Base-Backbone interact. energy: -1.595 local terms energy: -221.886208 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -740.239721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.239721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.239721 (E_RNA) where: Base-Base interactions energy: -531.425 where: short stacking energy: -227.756 Base-Backbone interact. energy: -1.555 local terms energy: -207.259530 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -586.704540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704540 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -178.114 Base-Backbone interact. energy: -1.534 local terms energy: -195.429462 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -532.546848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546848 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -158.523 Base-Backbone interact. energy: -1.019 local terms energy: -171.368785 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -31.649 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -454.058247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.058247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.058247 (E_RNA) where: Base-Base interactions energy: -281.204 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.852 local terms energy: -172.001996 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -874.506925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.506925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.506925 (E_RNA) where: Base-Base interactions energy: -632.976 where: short stacking energy: -246.737 Base-Backbone interact. energy: -1.413 local terms energy: -240.118120 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -877.978603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.978603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.978603 (E_RNA) where: Base-Base interactions energy: -632.609 where: short stacking energy: -239.904 Base-Backbone interact. energy: -1.073 local terms energy: -244.297143 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -862.672867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.672867 (E_RNA) where: Base-Base interactions energy: -609.980 where: short stacking energy: -282.490 Base-Backbone interact. energy: -1.175 local terms energy: -251.517965 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -807.271062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.271062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.271062 (E_RNA) where: Base-Base interactions energy: -571.955 where: short stacking energy: -243.894 Base-Backbone interact. energy: -1.177 local terms energy: -234.138383 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -750.945832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.945832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.945832 (E_RNA) where: Base-Base interactions energy: -523.613 where: short stacking energy: -245.650 Base-Backbone interact. energy: -1.203 local terms energy: -226.129849 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -68.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -777.113294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.113294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.113294 (E_RNA) where: Base-Base interactions energy: -554.006 where: short stacking energy: -249.681 Base-Backbone interact. energy: -0.154 local terms energy: -222.953535 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -743.243463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.243463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.243463 (E_RNA) where: Base-Base interactions energy: -512.802 where: short stacking energy: -229.552 Base-Backbone interact. energy: -0.589 local terms energy: -229.852846 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -68.182 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -611.383529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383529 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -196.746 Base-Backbone interact. energy: -0.861 local terms energy: -207.432813 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -532.228605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228605 (E_RNA) where: Base-Base interactions energy: -350.307 where: short stacking energy: -162.181 Base-Backbone interact. energy: -1.224 local terms energy: -180.697936 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -35.080 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -471.158510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.158510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.158510 (E_RNA) where: Base-Base interactions energy: -326.287 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.996 local terms energy: -143.876003 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -13.751 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -881.917045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.917045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.917045 (E_RNA) where: Base-Base interactions energy: -635.240 where: short stacking energy: -250.668 Base-Backbone interact. energy: -1.343 local terms energy: -245.333348 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -862.938902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.938902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.938902 (E_RNA) where: Base-Base interactions energy: -626.961 where: short stacking energy: -242.724 Base-Backbone interact. energy: -0.629 local terms energy: -235.348500 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -56.154 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -847.872267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.872267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.872267 (E_RNA) where: Base-Base interactions energy: -582.752 where: short stacking energy: -261.247 Base-Backbone interact. energy: -1.185 local terms energy: -263.935145 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -76.157 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -791.008138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.008138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.008138 (E_RNA) where: Base-Base interactions energy: -559.454 where: short stacking energy: -246.932 Base-Backbone interact. energy: 0.199 local terms energy: -231.752366 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -767.189064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.189064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.189064 (E_RNA) where: Base-Base interactions energy: -541.346 where: short stacking energy: -228.475 Base-Backbone interact. energy: 1.179 local terms energy: -227.022130 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -742.435555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.435555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.435555 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -228.298 Base-Backbone interact. energy: -0.706 local terms energy: -227.441781 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -750.200264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.200264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.200264 (E_RNA) where: Base-Base interactions energy: -536.090 where: short stacking energy: -239.886 Base-Backbone interact. energy: -0.393 local terms energy: -213.716857 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -67.609 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: 402 Temperature: 1.250000 Total energy: -619.289385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.289385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.289385 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -183.109 Base-Backbone interact. energy: 2.265 local terms energy: -198.730829 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -491.219741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.219741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.219741 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.916 local terms energy: -169.698488 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -505.157990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.157990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157990 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -156.504 Base-Backbone interact. energy: -1.821 local terms energy: -177.112814 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -884.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.524351 (E_RNA) where: Base-Base interactions energy: -646.342 where: short stacking energy: -261.429 Base-Backbone interact. energy: -2.197 local terms energy: -235.985930 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -852.657478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.657478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.657478 (E_RNA) where: Base-Base interactions energy: -626.615 where: short stacking energy: -231.136 Base-Backbone interact. energy: -0.901 local terms energy: -225.141814 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -60.910 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: 403 Temperature: 1.000000 Total energy: -853.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.844923 (E_RNA) where: Base-Base interactions energy: -603.382 where: short stacking energy: -258.753 Base-Backbone interact. energy: -0.431 local terms energy: -250.032489 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -74.654 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -808.853351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.853351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.853351 (E_RNA) where: Base-Base interactions energy: -570.827 where: short stacking energy: -241.650 Base-Backbone interact. energy: -1.629 local terms energy: -236.397202 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -763.769425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.769425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.769425 (E_RNA) where: Base-Base interactions energy: -543.816 where: short stacking energy: -228.403 Base-Backbone interact. energy: 0.118 local terms energy: -220.071326 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -765.423448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.423448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.423448 (E_RNA) where: Base-Base interactions energy: -533.072 where: short stacking energy: -228.355 Base-Backbone interact. energy: -0.623 local terms energy: -231.729136 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -63.725 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: 403 Temperature: 1.200000 Total energy: -719.884511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.884511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.884511 (E_RNA) where: Base-Base interactions energy: -512.379 where: short stacking energy: -235.612 Base-Backbone interact. energy: -0.321 local terms energy: -207.183945 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -603.450918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450918 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -191.244 Base-Backbone interact. energy: 0.831 local terms energy: -204.760321 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.886 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: 403 Temperature: 1.300000 Total energy: -470.779145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.779145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779145 (E_RNA) where: Base-Base interactions energy: -313.352 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.938 local terms energy: -156.489665 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -20.724 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -491.193332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193332 (E_RNA) where: Base-Base interactions energy: -332.232 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.829 local terms energy: -158.132201 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -32.055 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: 404 Temperature: 0.900000 Total energy: -872.876099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.876099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.876099 (E_RNA) where: Base-Base interactions energy: -623.266 where: short stacking energy: -239.437 Base-Backbone interact. energy: -1.073 local terms energy: -248.537564 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -871.537662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.537662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.537662 (E_RNA) where: Base-Base interactions energy: -642.449 where: short stacking energy: -254.892 Base-Backbone interact. energy: -4.020 local terms energy: -225.068470 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -53.525 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -795.015257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.015257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.015257 (E_RNA) where: Base-Base interactions energy: -559.367 where: short stacking energy: -240.928 Base-Backbone interact. energy: -0.652 local terms energy: -234.996265 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -69.042 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -835.574522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.574522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.574522 (E_RNA) where: Base-Base interactions energy: -595.842 where: short stacking energy: -255.908 Base-Backbone interact. energy: 0.311 local terms energy: -240.043525 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -75.363 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -776.846272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.846272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.846272 (E_RNA) where: Base-Base interactions energy: -562.150 where: short stacking energy: -241.351 Base-Backbone interact. energy: -0.490 local terms energy: -214.206004 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -761.239850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.239850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.239850 (E_RNA) where: Base-Base interactions energy: -542.619 where: short stacking energy: -227.222 Base-Backbone interact. energy: -1.776 local terms energy: -216.845242 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -63.983 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -648.759320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.759320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.759320 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -194.653 Base-Backbone interact. energy: -1.009 local terms energy: -205.887249 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -712.003611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.003611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.003611 (E_RNA) where: Base-Base interactions energy: -503.434 where: short stacking energy: -220.544 Base-Backbone interact. energy: -0.156 local terms energy: -208.413308 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -506.482591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.482591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.482591 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -152.807 Base-Backbone interact. energy: -1.542 local terms energy: -165.763398 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -27.072 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -484.404196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404196 (E_RNA) where: Base-Base interactions energy: -319.824 where: short stacking energy: -131.962 Base-Backbone interact. energy: -1.182 local terms energy: -163.398093 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -28.054 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: 405 Temperature: 0.900000 Total energy: -871.837473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.837473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.837473 (E_RNA) where: Base-Base interactions energy: -619.125 where: short stacking energy: -252.285 Base-Backbone interact. energy: -0.432 local terms energy: -252.280257 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -73.696 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -883.514017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.514017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.514017 (E_RNA) where: Base-Base interactions energy: -652.477 where: short stacking energy: -253.207 Base-Backbone interact. energy: -3.007 local terms energy: -228.029122 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -60.413 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -818.554737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.554737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.554737 (E_RNA) where: Base-Base interactions energy: -579.363 where: short stacking energy: -238.650 Base-Backbone interact. energy: -1.559 local terms energy: -237.632993 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -781.387175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.387175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.387175 (E_RNA) where: Base-Base interactions energy: -556.154 where: short stacking energy: -233.128 Base-Backbone interact. energy: -0.723 local terms energy: -224.510300 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -63.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -822.151308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.151308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.151308 (E_RNA) where: Base-Base interactions energy: -581.060 where: short stacking energy: -238.188 Base-Backbone interact. energy: -0.070 local terms energy: -241.021344 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -778.940539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.940539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.940539 (E_RNA) where: Base-Base interactions energy: -553.675 where: short stacking energy: -244.558 Base-Backbone interact. energy: 0.332 local terms energy: -225.598253 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -643.709040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.709040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.709040 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -185.093 Base-Backbone interact. energy: -0.346 local terms energy: -214.980196 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -699.819967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.819967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.819967 (E_RNA) where: Base-Base interactions energy: -487.986 where: short stacking energy: -216.298 Base-Backbone interact. energy: -0.495 local terms energy: -211.338744 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -502.511574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.511574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.511574 (E_RNA) where: Base-Base interactions energy: -333.163 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.370 local terms energy: -168.978175 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -481.464140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.464140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.464140 (E_RNA) where: Base-Base interactions energy: -322.921 where: short stacking energy: -147.264 Base-Backbone interact. energy: 4.606 local terms energy: -163.149172 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -867.026345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.026345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.026345 (E_RNA) where: Base-Base interactions energy: -622.696 where: short stacking energy: -261.347 Base-Backbone interact. energy: -0.376 local terms energy: -243.953844 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -895.826025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.826025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.826025 (E_RNA) where: Base-Base interactions energy: -652.831 where: short stacking energy: -258.977 Base-Backbone interact. energy: -1.141 local terms energy: -241.854088 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -809.293503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.293503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.293503 (E_RNA) where: Base-Base interactions energy: -558.818 where: short stacking energy: -244.753 Base-Backbone interact. energy: -1.143 local terms energy: -249.332620 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -776.452430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.452430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.452430 (E_RNA) where: Base-Base interactions energy: -546.211 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.778 local terms energy: -229.463335 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -816.896900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.896900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.896900 (E_RNA) where: Base-Base interactions energy: -586.897 where: short stacking energy: -252.466 Base-Backbone interact. energy: -0.338 local terms energy: -229.661991 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -79.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -795.243204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.243204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.243204 (E_RNA) where: Base-Base interactions energy: -568.650 where: short stacking energy: -245.712 Base-Backbone interact. energy: -0.416 local terms energy: -226.177623 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -71.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -708.973691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.973691 (E_RNA) where: Base-Base interactions energy: -508.580 where: short stacking energy: -227.756 Base-Backbone interact. energy: -0.500 local terms energy: -199.893373 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -604.500618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500618 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -186.431 Base-Backbone interact. energy: -0.764 local terms energy: -193.575304 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -44.039 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: 406 Temperature: 1.300000 Total energy: -471.187644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.187644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187644 (E_RNA) where: Base-Base interactions energy: -298.240 where: short stacking energy: -146.631 Base-Backbone interact. energy: 1.438 local terms energy: -174.385577 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -30.701 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -485.735047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.735047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735047 (E_RNA) where: Base-Base interactions energy: -322.710 where: short stacking energy: -151.297 Base-Backbone interact. energy: 0.522 local terms energy: -163.546879 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -870.779169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.779169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.779169 (E_RNA) where: Base-Base interactions energy: -614.676 where: short stacking energy: -249.712 Base-Backbone interact. energy: -0.791 local terms energy: -255.312222 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -887.212779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.212779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.212779 (E_RNA) where: Base-Base interactions energy: -637.718 where: short stacking energy: -237.758 Base-Backbone interact. energy: -4.799 local terms energy: -244.695164 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -822.690100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.690100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.690100 (E_RNA) where: Base-Base interactions energy: -596.216 where: short stacking energy: -256.718 Base-Backbone interact. energy: -0.238 local terms energy: -226.236411 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -73.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -827.959265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.959265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.959265 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -258.153 Base-Backbone interact. energy: -1.731 local terms energy: -256.864372 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -77.476 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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -764.379540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.379540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.379540 (E_RNA) where: Base-Base interactions energy: -536.524 where: short stacking energy: -220.033 Base-Backbone interact. energy: -0.272 local terms energy: -227.583383 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -60.183 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -784.490399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.490399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.490399 (E_RNA) where: Base-Base interactions energy: -557.269 where: short stacking energy: -217.742 Base-Backbone interact. energy: -0.703 local terms energy: -226.518983 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -704.806827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.806827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.806827 (E_RNA) where: Base-Base interactions energy: -500.813 where: short stacking energy: -220.830 Base-Backbone interact. energy: -0.309 local terms energy: -203.685205 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -61.762 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: 407 Temperature: 1.250000 Total energy: -560.727669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.727669 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -172.428 Base-Backbone interact. energy: -1.213 local terms energy: -169.625465 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -36.534 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: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -499.733334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.733334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.733334 (E_RNA) where: Base-Base interactions energy: -342.714 where: short stacking energy: -155.517 Base-Backbone interact. energy: 1.386 local terms energy: -158.405261 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -480.287199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.287199 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -153.394 Base-Backbone interact. energy: -1.031 local terms energy: -162.244539 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -886.981867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.981867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.981867 (E_RNA) where: Base-Base interactions energy: -647.493 where: short stacking energy: -244.207 Base-Backbone interact. energy: -1.036 local terms energy: -238.452688 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -861.987665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.987665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.987665 (E_RNA) where: Base-Base interactions energy: -615.020 where: short stacking energy: -257.112 Base-Backbone interact. energy: -0.201 local terms energy: -246.766322 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -831.019227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.019227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.019227 (E_RNA) where: Base-Base interactions energy: -596.049 where: short stacking energy: -253.390 Base-Backbone interact. energy: -0.764 local terms energy: -234.206123 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -790.806787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.806787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.806787 (E_RNA) where: Base-Base interactions energy: -556.357 where: short stacking energy: -246.541 Base-Backbone interact. energy: -1.914 local terms energy: -232.535683 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -779.883083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.883083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.883083 (E_RNA) where: Base-Base interactions energy: -558.280 where: short stacking energy: -239.418 Base-Backbone interact. energy: -1.787 local terms energy: -219.816230 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -775.906423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.906423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.906423 (E_RNA) where: Base-Base interactions energy: -536.776 where: short stacking energy: -218.572 Base-Backbone interact. energy: -0.590 local terms energy: -238.540557 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -699.557219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.557219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.557219 (E_RNA) where: Base-Base interactions energy: -494.705 where: short stacking energy: -233.462 Base-Backbone interact. energy: -1.168 local terms energy: -203.684165 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -53.477 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: 408 Temperature: 1.250000 Total energy: -580.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.854057 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -172.072 Base-Backbone interact. energy: -1.726 local terms energy: -182.754091 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -37.903 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -493.902126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.902126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.902126 (E_RNA) where: Base-Base interactions energy: -324.676 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.734 local terms energy: -168.492196 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -20.860 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -513.830291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830291 (E_RNA) where: Base-Base interactions energy: -335.036 where: short stacking energy: -155.495 Base-Backbone interact. energy: 0.446 local terms energy: -179.240174 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -35.059 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -887.740639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.740639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.740639 (E_RNA) where: Base-Base interactions energy: -638.525 where: short stacking energy: -246.436 Base-Backbone interact. energy: -3.007 local terms energy: -246.208677 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -860.862010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.862010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.862010 (E_RNA) where: Base-Base interactions energy: -616.300 where: short stacking energy: -245.686 Base-Backbone interact. energy: -2.070 local terms energy: -242.491382 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -64.667 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: 409 Temperature: 1.000000 Total energy: -861.837303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.837303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.837303 (E_RNA) where: Base-Base interactions energy: -616.510 where: short stacking energy: -263.520 Base-Backbone interact. energy: -0.278 local terms energy: -245.049370 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -794.548074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.548074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.548074 (E_RNA) where: Base-Base interactions energy: -561.208 where: short stacking energy: -239.997 Base-Backbone interact. energy: -0.541 local terms energy: -232.799115 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -68.882 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -810.686908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.686908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.686908 (E_RNA) where: Base-Base interactions energy: -571.354 where: short stacking energy: -237.764 Base-Backbone interact. energy: -0.645 local terms energy: -238.688536 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -759.985066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.985066 (E_RNA) where: Base-Base interactions energy: -524.056 where: short stacking energy: -224.744 Base-Backbone interact. energy: -1.303 local terms energy: -234.625823 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -63.646 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -693.460839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.460839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.460839 (E_RNA) where: Base-Base interactions energy: -480.598 where: short stacking energy: -216.121 Base-Backbone interact. energy: -0.466 local terms energy: -212.396390 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -61.902 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -588.743577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743577 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.984 local terms energy: -203.240404 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -518.060332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.060332 (E_RNA) where: Base-Base interactions energy: -354.331 where: short stacking energy: -176.185 Base-Backbone interact. energy: 0.226 local terms energy: -163.955908 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -430.872814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.872814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.872814 (E_RNA) where: Base-Base interactions energy: -276.039 where: short stacking energy: -149.675 Base-Backbone interact. energy: 1.993 local terms energy: -156.826556 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -874.177691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.177691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.177691 (E_RNA) where: Base-Base interactions energy: -644.377 where: short stacking energy: -249.651 Base-Backbone interact. energy: -1.511 local terms energy: -228.290386 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -848.665792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.665792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.665792 (E_RNA) where: Base-Base interactions energy: -615.147 where: short stacking energy: -244.088 Base-Backbone interact. energy: 0.190 local terms energy: -233.708764 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -832.558054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.558054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.558054 (E_RNA) where: Base-Base interactions energy: -586.154 where: short stacking energy: -247.467 Base-Backbone interact. energy: -1.483 local terms energy: -244.920862 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -66.438 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -824.682343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.682343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.682343 (E_RNA) where: Base-Base interactions energy: -592.551 where: short stacking energy: -250.092 Base-Backbone interact. energy: -1.064 local terms energy: -231.067036 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -773.623442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.623442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.623442 (E_RNA) where: Base-Base interactions energy: -551.989 where: short stacking energy: -232.472 Base-Backbone interact. energy: -0.586 local terms energy: -221.048747 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -765.738610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.738610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.738610 (E_RNA) where: Base-Base interactions energy: -540.044 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.802 local terms energy: -224.892745 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -57.876 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -698.618007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.618007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.618007 (E_RNA) where: Base-Base interactions energy: -486.921 where: short stacking energy: -223.076 Base-Backbone interact. energy: -0.993 local terms energy: -210.704645 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -66.564 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -611.113427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.113427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.113427 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -191.529 Base-Backbone interact. energy: -0.923 local terms energy: -210.521303 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -539.738703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738703 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.688 local terms energy: -171.044633 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -383.901951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.901951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.901951 (E_RNA) where: Base-Base interactions energy: -239.912 where: short stacking energy: -107.603 Base-Backbone interact. energy: 1.022 local terms energy: -145.011796 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -876.092809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.092809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.092809 (E_RNA) where: Base-Base interactions energy: -638.681 where: short stacking energy: -249.419 Base-Backbone interact. energy: -1.043 local terms energy: -236.369438 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -846.657859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.657859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.657859 (E_RNA) where: Base-Base interactions energy: -617.210 where: short stacking energy: -244.775 Base-Backbone interact. energy: 0.879 local terms energy: -230.326609 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -838.029907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.029907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.029907 (E_RNA) where: Base-Base interactions energy: -599.806 where: short stacking energy: -249.793 Base-Backbone interact. energy: -0.272 local terms energy: -237.951755 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -816.266466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.266466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.266466 (E_RNA) where: Base-Base interactions energy: -570.261 where: short stacking energy: -243.042 Base-Backbone interact. energy: -0.453 local terms energy: -245.552204 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -781.261184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.261184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.261184 (E_RNA) where: Base-Base interactions energy: -562.795 where: short stacking energy: -235.526 Base-Backbone interact. energy: -0.484 local terms energy: -217.982491 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -64.975 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -710.916461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.916461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.916461 (E_RNA) where: Base-Base interactions energy: -493.927 where: short stacking energy: -223.061 Base-Backbone interact. energy: -0.226 local terms energy: -216.763550 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -748.998376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.998376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.998376 (E_RNA) where: Base-Base interactions energy: -551.149 where: short stacking energy: -217.734 Base-Backbone interact. energy: 0.347 local terms energy: -198.196144 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -61.918 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -603.120517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120517 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -185.269 Base-Backbone interact. energy: -1.450 local terms energy: -187.582464 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.949 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -532.263438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.263438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263438 (E_RNA) where: Base-Base interactions energy: -352.805 where: short stacking energy: -155.877 Base-Backbone interact. energy: -2.337 local terms energy: -177.121257 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -406.472884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.472884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472884 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.775 local terms energy: -164.397958 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -860.933046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.933046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.933046 (E_RNA) where: Base-Base interactions energy: -620.252 where: short stacking energy: -253.064 Base-Backbone interact. energy: -0.884 local terms energy: -239.796991 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -67.478 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -870.331341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.331341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.331341 (E_RNA) where: Base-Base interactions energy: -642.253 where: short stacking energy: -251.834 Base-Backbone interact. energy: -2.443 local terms energy: -225.635262 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -855.161428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.161428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.161428 (E_RNA) where: Base-Base interactions energy: -611.250 where: short stacking energy: -255.722 Base-Backbone interact. energy: -0.645 local terms energy: -243.266424 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -74.349 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -783.034129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.034129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.034129 (E_RNA) where: Base-Base interactions energy: -544.483 where: short stacking energy: -225.406 Base-Backbone interact. energy: -0.708 local terms energy: -237.843425 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -778.176083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.176083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.176083 (E_RNA) where: Base-Base interactions energy: -542.205 where: short stacking energy: -223.018 Base-Backbone interact. energy: -0.891 local terms energy: -235.080224 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -62.834 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -742.272725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.272725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.272725 (E_RNA) where: Base-Base interactions energy: -532.267 where: short stacking energy: -235.483 Base-Backbone interact. energy: -0.635 local terms energy: -209.370721 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -757.255616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.255616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.255616 (E_RNA) where: Base-Base interactions energy: -534.382 where: short stacking energy: -231.012 Base-Backbone interact. energy: -2.357 local terms energy: -220.516475 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -58.800 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -594.824989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824989 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -177.950 Base-Backbone interact. energy: 1.305 local terms energy: -198.218933 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -539.804057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.804057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804057 (E_RNA) where: Base-Base interactions energy: -369.101 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.055 local terms energy: -170.648001 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -37.087 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -434.849565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849565 (E_RNA) where: Base-Base interactions energy: -283.770 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.108 local terms energy: -150.971072 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -889.384374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.384374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.384374 (E_RNA) where: Base-Base interactions energy: -640.687 where: short stacking energy: -254.231 Base-Backbone interact. energy: -0.886 local terms energy: -247.811686 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -66.633 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -875.453557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.453557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.453557 (E_RNA) where: Base-Base interactions energy: -622.292 where: short stacking energy: -273.063 Base-Backbone interact. energy: -0.926 local terms energy: -252.235130 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -863.781785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.781785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.781785 (E_RNA) where: Base-Base interactions energy: -623.973 where: short stacking energy: -243.149 Base-Backbone interact. energy: -1.758 local terms energy: -238.050856 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -774.600226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.600226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.600226 (E_RNA) where: Base-Base interactions energy: -555.359 where: short stacking energy: -227.408 Base-Backbone interact. energy: -1.235 local terms energy: -218.005911 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -53.563 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -768.887155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.887155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.887155 (E_RNA) where: Base-Base interactions energy: -546.831 where: short stacking energy: -233.728 Base-Backbone interact. energy: -0.638 local terms energy: -221.418026 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -68.355 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -770.553328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.553328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.553328 (E_RNA) where: Base-Base interactions energy: -548.536 where: short stacking energy: -231.836 Base-Backbone interact. energy: -1.745 local terms energy: -220.272144 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -731.597968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.597968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.597968 (E_RNA) where: Base-Base interactions energy: -512.784 where: short stacking energy: -240.308 Base-Backbone interact. energy: -1.012 local terms energy: -217.802059 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -620.666064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.666064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.666064 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -194.483 Base-Backbone interact. energy: -1.431 local terms energy: -182.253335 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -510.369287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.369287 (E_RNA) where: Base-Base interactions energy: -353.687 where: short stacking energy: -147.915 Base-Backbone interact. energy: -1.333 local terms energy: -155.349688 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -423.843784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.843784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.843784 (E_RNA) where: Base-Base interactions energy: -290.248 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.702 local terms energy: -132.893590 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -13.646 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: 414 Temperature: 0.900000 Total energy: -893.905928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.905928 (E_RNA) where: Base-Base interactions energy: -637.273 where: short stacking energy: -257.600 Base-Backbone interact. energy: -1.474 local terms energy: -255.159108 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -63.650 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: 414 Temperature: 0.950000 Total energy: -867.004145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.004145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.004145 (E_RNA) where: Base-Base interactions energy: -616.127 where: short stacking energy: -272.316 Base-Backbone interact. energy: -0.780 local terms energy: -250.097227 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -75.779 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -859.923336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.923336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.923336 (E_RNA) where: Base-Base interactions energy: -645.050 where: short stacking energy: -248.353 Base-Backbone interact. energy: -2.038 local terms energy: -212.835685 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -777.710314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.710314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.710314 (E_RNA) where: Base-Base interactions energy: -544.284 where: short stacking energy: -230.648 Base-Backbone interact. energy: -0.605 local terms energy: -232.821646 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -753.127086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.127086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.127086 (E_RNA) where: Base-Base interactions energy: -530.282 where: short stacking energy: -228.125 Base-Backbone interact. energy: -0.090 local terms energy: -222.755121 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -769.677015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.677015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.677015 (E_RNA) where: Base-Base interactions energy: -564.900 where: short stacking energy: -236.528 Base-Backbone interact. energy: -0.636 local terms energy: -204.141254 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -59.941 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -707.463378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.463378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.463378 (E_RNA) where: Base-Base interactions energy: -476.585 where: short stacking energy: -220.866 Base-Backbone interact. energy: -0.094 local terms energy: -230.784592 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -618.889992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.889992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.889992 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -190.893 Base-Backbone interact. energy: 0.703 local terms energy: -215.408559 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -542.316704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316704 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -149.287 Base-Backbone interact. energy: 0.364 local terms energy: -178.715086 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -421.506517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.506517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.506517 (E_RNA) where: Base-Base interactions energy: -254.782 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.809 local terms energy: -165.915494 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -884.698584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.698584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.698584 (E_RNA) where: Base-Base interactions energy: -640.292 where: short stacking energy: -248.394 Base-Backbone interact. energy: -1.629 local terms energy: -242.776662 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -57.639 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -879.024296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.024296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.024296 (E_RNA) where: Base-Base interactions energy: -624.092 where: short stacking energy: -269.685 Base-Backbone interact. energy: -0.055 local terms energy: -254.877191 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -868.065119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.065119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.065119 (E_RNA) where: Base-Base interactions energy: -638.372 where: short stacking energy: -249.781 Base-Backbone interact. energy: -0.826 local terms energy: -228.867209 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -58.832 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -785.291660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.291660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.291660 (E_RNA) where: Base-Base interactions energy: -556.341 where: short stacking energy: -242.830 Base-Backbone interact. energy: -1.622 local terms energy: -227.328861 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -773.043697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.043697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.043697 (E_RNA) where: Base-Base interactions energy: -541.455 where: short stacking energy: -228.506 Base-Backbone interact. energy: -0.717 local terms energy: -230.870983 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -750.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.801224 (E_RNA) where: Base-Base interactions energy: -538.535 where: short stacking energy: -234.265 Base-Backbone interact. energy: -0.623 local terms energy: -211.642856 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -64.460 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -771.153664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.153664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.153664 (E_RNA) where: Base-Base interactions energy: -537.069 where: short stacking energy: -231.099 Base-Backbone interact. energy: -1.444 local terms energy: -232.640581 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -64.811 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -556.364527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.364527 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.552 local terms energy: -161.634470 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -584.448879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.448879 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -180.269 Base-Backbone interact. energy: -0.855 local terms energy: -190.191173 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -46.761 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -414.901952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.901952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.901952 (E_RNA) where: Base-Base interactions energy: -267.001 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.276 local terms energy: -147.625006 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -882.912658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.912658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.912658 (E_RNA) where: Base-Base interactions energy: -634.955 where: short stacking energy: -250.641 Base-Backbone interact. energy: -0.519 local terms energy: -247.438999 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -875.185859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.185859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.185859 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -271.132 Base-Backbone interact. energy: -0.041 local terms energy: -258.487503 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -80.701 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -866.265837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.265837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.265837 (E_RNA) where: Base-Base interactions energy: -646.671 where: short stacking energy: -246.831 Base-Backbone interact. energy: -1.689 local terms energy: -217.905279 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -775.686179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.686179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.686179 (E_RNA) where: Base-Base interactions energy: -559.696 where: short stacking energy: -236.991 Base-Backbone interact. energy: 0.399 local terms energy: -216.389322 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -61.495 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -765.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.572228 (E_RNA) where: Base-Base interactions energy: -544.012 where: short stacking energy: -229.176 Base-Backbone interact. energy: -1.365 local terms energy: -220.195287 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -61.269 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: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -735.529035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.529035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.529035 (E_RNA) where: Base-Base interactions energy: -517.419 where: short stacking energy: -236.789 Base-Backbone interact. energy: 1.191 local terms energy: -219.300643 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -751.843578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.843578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.843578 (E_RNA) where: Base-Base interactions energy: -559.204 where: short stacking energy: -225.613 Base-Backbone interact. energy: 0.904 local terms energy: -193.543111 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -545.027344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027344 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -169.595 Base-Backbone interact. energy: 6.373 local terms energy: -175.310009 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -582.903159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903159 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -179.511 Base-Backbone interact. energy: 5.582 local terms energy: -187.679723 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -39.053 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -419.316904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.316904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.316904 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -122.874 Base-Backbone interact. energy: -1.375 local terms energy: -152.172738 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -874.260854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.260854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.260854 (E_RNA) where: Base-Base interactions energy: -624.543 where: short stacking energy: -247.098 Base-Backbone interact. energy: -0.381 local terms energy: -249.337022 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -64.403 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -865.118863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.118863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.118863 (E_RNA) where: Base-Base interactions energy: -642.656 where: short stacking energy: -241.925 Base-Backbone interact. energy: 1.623 local terms energy: -224.085972 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -851.141257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.141257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.141257 (E_RNA) where: Base-Base interactions energy: -599.675 where: short stacking energy: -269.411 Base-Backbone interact. energy: -0.100 local terms energy: -251.366256 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -791.857170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.857170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.857170 (E_RNA) where: Base-Base interactions energy: -559.548 where: short stacking energy: -234.114 Base-Backbone interact. energy: -1.659 local terms energy: -230.649943 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -64.402 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -769.508119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.508119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.508119 (E_RNA) where: Base-Base interactions energy: -543.301 where: short stacking energy: -241.924 Base-Backbone interact. energy: -1.097 local terms energy: -225.110855 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -784.813375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.813375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.813375 (E_RNA) where: Base-Base interactions energy: -570.269 where: short stacking energy: -234.949 Base-Backbone interact. energy: -0.444 local terms energy: -214.100812 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -58.689 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -713.120078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.120078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120078 (E_RNA) where: Base-Base interactions energy: -515.310 where: short stacking energy: -235.653 Base-Backbone interact. energy: -1.756 local terms energy: -196.054207 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -553.738003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738003 (E_RNA) where: Base-Base interactions energy: -368.424 where: short stacking energy: -163.220 Base-Backbone interact. energy: -1.827 local terms energy: -183.486891 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -31.949 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: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -550.734153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.734153 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.690 local terms energy: -157.065547 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -389.993530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.993530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.993530 (E_RNA) where: Base-Base interactions energy: -228.893 where: short stacking energy: -135.875 Base-Backbone interact. energy: 0.261 local terms energy: -161.361056 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -880.283190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.283190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.283190 (E_RNA) where: Base-Base interactions energy: -646.713 where: short stacking energy: -246.048 Base-Backbone interact. energy: 0.177 local terms energy: -233.747503 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -58.222 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: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -869.129093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.129093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.129093 (E_RNA) where: Base-Base interactions energy: -628.892 where: short stacking energy: -240.122 Base-Backbone interact. energy: -0.508 local terms energy: -239.728934 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -837.456172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.456172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.456172 (E_RNA) where: Base-Base interactions energy: -588.022 where: short stacking energy: -257.551 Base-Backbone interact. energy: 0.598 local terms energy: -250.032520 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -780.712273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.712273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.712273 (E_RNA) where: Base-Base interactions energy: -552.074 where: short stacking energy: -246.866 Base-Backbone interact. energy: -1.328 local terms energy: -227.309956 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -66.861 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -807.906747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.906747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.906747 (E_RNA) where: Base-Base interactions energy: -578.995 where: short stacking energy: -248.806 Base-Backbone interact. energy: 1.530 local terms energy: -230.441376 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -75.390 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -743.801163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.801163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.801163 (E_RNA) where: Base-Base interactions energy: -528.992 where: short stacking energy: -227.775 Base-Backbone interact. energy: -0.228 local terms energy: -214.581013 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -745.066192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.066192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.066192 (E_RNA) where: Base-Base interactions energy: -534.569 where: short stacking energy: -237.887 Base-Backbone interact. energy: 0.016 local terms energy: -210.513258 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -70.459 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -565.495487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495487 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -171.456 Base-Backbone interact. energy: -1.383 local terms energy: -181.198520 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -549.249849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249849 (E_RNA) where: Base-Base interactions energy: -368.195 where: short stacking energy: -152.153 Base-Backbone interact. energy: 0.782 local terms energy: -181.836730 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -489.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.891120 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -159.869 Base-Backbone interact. energy: 0.078 local terms energy: -166.452792 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -887.574455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.574455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.574455 (E_RNA) where: Base-Base interactions energy: -640.495 where: short stacking energy: -249.972 Base-Backbone interact. energy: -2.786 local terms energy: -244.293984 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -859.419975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.419975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.419975 (E_RNA) where: Base-Base interactions energy: -629.616 where: short stacking energy: -246.060 Base-Backbone interact. energy: -1.028 local terms energy: -228.776177 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -56.413 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -844.203971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.203971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.203971 (E_RNA) where: Base-Base interactions energy: -610.036 where: short stacking energy: -266.354 Base-Backbone interact. energy: -0.905 local terms energy: -233.262766 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -74.601 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -784.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.450966 (E_RNA) where: Base-Base interactions energy: -554.331 where: short stacking energy: -237.823 Base-Backbone interact. energy: -0.732 local terms energy: -229.387887 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -816.569242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.569242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.569242 (E_RNA) where: Base-Base interactions energy: -573.119 where: short stacking energy: -247.615 Base-Backbone interact. energy: 1.588 local terms energy: -245.038056 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -69.140 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -765.057776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.057776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.057776 (E_RNA) where: Base-Base interactions energy: -530.784 where: short stacking energy: -241.029 Base-Backbone interact. energy: 0.131 local terms energy: -234.405088 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -65.014 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -750.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.984516 (E_RNA) where: Base-Base interactions energy: -533.638 where: short stacking energy: -230.862 Base-Backbone interact. energy: 0.535 local terms energy: -217.881385 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -70.346 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -569.313304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.313304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313304 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -183.580 Base-Backbone interact. energy: -0.252 local terms energy: -173.765044 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -550.977102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.977102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977102 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -181.950 Base-Backbone interact. energy: 3.158 local terms energy: -180.921972 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -458.425651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.425651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.425651 (E_RNA) where: Base-Base interactions energy: -307.287 where: short stacking energy: -137.848 Base-Backbone interact. energy: 0.202 local terms energy: -151.340913 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -893.813504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.813504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.813504 (E_RNA) where: Base-Base interactions energy: -650.128 where: short stacking energy: -256.705 Base-Backbone interact. energy: -0.414 local terms energy: -243.271723 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -875.053752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.053752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.053752 (E_RNA) where: Base-Base interactions energy: -643.096 where: short stacking energy: -250.073 Base-Backbone interact. energy: -0.698 local terms energy: -231.260014 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -855.142749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.142749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.142749 (E_RNA) where: Base-Base interactions energy: -610.684 where: short stacking energy: -273.523 Base-Backbone interact. energy: -1.260 local terms energy: -243.199147 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -790.678706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.678706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.678706 (E_RNA) where: Base-Base interactions energy: -564.034 where: short stacking energy: -236.295 Base-Backbone interact. energy: 1.765 local terms energy: -228.409980 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -62.442 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -800.609845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.609845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.609845 (E_RNA) where: Base-Base interactions energy: -564.931 where: short stacking energy: -220.575 Base-Backbone interact. energy: -2.332 local terms energy: -233.346813 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -63.225 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -777.947680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.947680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.947680 (E_RNA) where: Base-Base interactions energy: -545.681 where: short stacking energy: -239.005 Base-Backbone interact. energy: -0.821 local terms energy: -231.445364 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -70.280 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -731.871270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.871270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.871270 (E_RNA) where: Base-Base interactions energy: -516.712 where: short stacking energy: -224.512 Base-Backbone interact. energy: -0.227 local terms energy: -214.932270 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -59.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -544.923417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923417 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -166.604 Base-Backbone interact. energy: 0.017 local terms energy: -187.851656 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -39.580 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -572.881629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881629 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -168.848 Base-Backbone interact. energy: 1.333 local terms energy: -180.810658 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -33.731 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: 420 Temperature: 1.350000 Total energy: -506.525491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.525491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.525491 (E_RNA) where: Base-Base interactions energy: -325.809 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.421 local terms energy: -180.295176 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -32.559 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -893.394017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.394017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.394017 (E_RNA) where: Base-Base interactions energy: -645.349 where: short stacking energy: -252.767 Base-Backbone interact. energy: -1.542 local terms energy: -246.502989 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -63.013 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -876.726732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.726732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.726732 (E_RNA) where: Base-Base interactions energy: -641.769 where: short stacking energy: -252.848 Base-Backbone interact. energy: -0.518 local terms energy: -234.440256 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -856.181455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.181455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.181455 (E_RNA) where: Base-Base interactions energy: -601.221 where: short stacking energy: -258.131 Base-Backbone interact. energy: -0.484 local terms energy: -254.476816 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -807.955131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.955131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.955131 (E_RNA) where: Base-Base interactions energy: -576.135 where: short stacking energy: -246.610 Base-Backbone interact. energy: 0.561 local terms energy: -232.381253 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -793.013177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.013177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.013177 (E_RNA) where: Base-Base interactions energy: -571.614 where: short stacking energy: -233.062 Base-Backbone interact. energy: -1.010 local terms energy: -220.389273 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -66.955 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -740.561160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.561160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.561160 (E_RNA) where: Base-Base interactions energy: -539.040 where: short stacking energy: -234.086 Base-Backbone interact. energy: 1.694 local terms energy: -203.215092 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -761.625344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.625344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.625344 (E_RNA) where: Base-Base interactions energy: -541.869 where: short stacking energy: -238.926 Base-Backbone interact. energy: -0.704 local terms energy: -219.051951 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -579.618616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618616 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -164.519 Base-Backbone interact. energy: -1.388 local terms energy: -177.769915 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -41.675 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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -536.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576246 (E_RNA) where: Base-Base interactions energy: -366.933 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.941 local terms energy: -168.701579 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -543.927730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927730 (E_RNA) where: Base-Base interactions energy: -374.991 where: short stacking energy: -168.060 Base-Backbone interact. energy: 0.127 local terms energy: -169.063864 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -895.024192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.024192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.024192 (E_RNA) where: Base-Base interactions energy: -655.535 where: short stacking energy: -249.603 Base-Backbone interact. energy: -1.525 local terms energy: -237.964133 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -866.976841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.976841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.976841 (E_RNA) where: Base-Base interactions energy: -631.937 where: short stacking energy: -241.374 Base-Backbone interact. energy: -0.551 local terms energy: -234.489386 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -850.264568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.264568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.264568 (E_RNA) where: Base-Base interactions energy: -612.885 where: short stacking energy: -263.946 Base-Backbone interact. energy: -0.726 local terms energy: -236.653938 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -844.549274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.549274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.549274 (E_RNA) where: Base-Base interactions energy: -613.330 where: short stacking energy: -246.924 Base-Backbone interact. energy: -1.232 local terms energy: -229.987284 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -66.481 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -801.115010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.115010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.115010 (E_RNA) where: Base-Base interactions energy: -580.764 where: short stacking energy: -239.702 Base-Backbone interact. energy: -0.822 local terms energy: -219.529320 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -734.126784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.126784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.126784 (E_RNA) where: Base-Base interactions energy: -515.277 where: short stacking energy: -213.780 Base-Backbone interact. energy: -1.068 local terms energy: -217.781859 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -758.695093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.695093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.695093 (E_RNA) where: Base-Base interactions energy: -528.464 where: short stacking energy: -237.133 Base-Backbone interact. energy: 0.303 local terms energy: -230.534287 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -70.988 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: 422 Temperature: 1.250000 Total energy: -571.385939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.385939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385939 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -168.380 Base-Backbone interact. energy: -1.061 local terms energy: -195.567303 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -42.441 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -551.164253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.164253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.164253 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.866 local terms energy: -181.973339 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -553.971488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.971488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971488 (E_RNA) where: Base-Base interactions energy: -373.821 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.608 local terms energy: -179.542002 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -891.561644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.561644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.561644 (E_RNA) where: Base-Base interactions energy: -641.478 where: short stacking energy: -249.937 Base-Backbone interact. energy: -3.033 local terms energy: -247.050684 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -864.025697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.025697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.025697 (E_RNA) where: Base-Base interactions energy: -626.236 where: short stacking energy: -243.392 Base-Backbone interact. energy: -1.094 local terms energy: -236.695922 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -852.442441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.442441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.442441 (E_RNA) where: Base-Base interactions energy: -594.282 where: short stacking energy: -250.171 Base-Backbone interact. energy: -0.247 local terms energy: -257.913692 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -76.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -843.458802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.458802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.458802 (E_RNA) where: Base-Base interactions energy: -621.439 where: short stacking energy: -256.575 Base-Backbone interact. energy: -1.054 local terms energy: -220.965792 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -67.439 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -811.620407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.620407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.620407 (E_RNA) where: Base-Base interactions energy: -569.769 where: short stacking energy: -246.445 Base-Backbone interact. energy: -0.941 local terms energy: -240.909848 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -737.457711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.457711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.457711 (E_RNA) where: Base-Base interactions energy: -520.378 where: short stacking energy: -221.623 Base-Backbone interact. energy: -0.197 local terms energy: -216.883129 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -691.607010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.607010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.607010 (E_RNA) where: Base-Base interactions energy: -478.800 where: short stacking energy: -213.886 Base-Backbone interact. energy: 1.602 local terms energy: -214.409533 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -590.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393363 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -195.159 Base-Backbone interact. energy: -0.288 local terms energy: -171.546341 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -43.799 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: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -520.098261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098261 (E_RNA) where: Base-Base interactions energy: -334.645 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.991 local terms energy: -184.462903 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -37.314 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -498.360954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.360954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.360954 (E_RNA) where: Base-Base interactions energy: -319.669 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.661 local terms energy: -178.031396 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -892.588268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.588268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.588268 (E_RNA) where: Base-Base interactions energy: -651.179 where: short stacking energy: -254.702 Base-Backbone interact. energy: 3.542 local terms energy: -244.951618 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -57.892 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -841.916569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.916569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.916569 (E_RNA) where: Base-Base interactions energy: -612.378 where: short stacking energy: -232.743 Base-Backbone interact. energy: -0.106 local terms energy: -229.432363 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -843.249441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.249441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.249441 (E_RNA) where: Base-Base interactions energy: -602.678 where: short stacking energy: -248.708 Base-Backbone interact. energy: -0.980 local terms energy: -239.592254 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -68.891 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -831.057272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.057272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.057272 (E_RNA) where: Base-Base interactions energy: -598.770 where: short stacking energy: -261.152 Base-Backbone interact. energy: -0.642 local terms energy: -231.644482 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -74.984 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -789.655900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.655900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.655900 (E_RNA) where: Base-Base interactions energy: -548.190 where: short stacking energy: -229.774 Base-Backbone interact. energy: -2.166 local terms energy: -239.299885 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -744.663341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.663341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.663341 (E_RNA) where: Base-Base interactions energy: -525.756 where: short stacking energy: -209.846 Base-Backbone interact. energy: 0.133 local terms energy: -219.040545 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -687.504838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.504838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.504838 (E_RNA) where: Base-Base interactions energy: -486.787 where: short stacking energy: -221.183 Base-Backbone interact. energy: -1.163 local terms energy: -199.555400 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -57.555 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -562.962271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.962271 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -180.665 Base-Backbone interact. energy: 2.275 local terms energy: -184.174362 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -45.561 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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -493.653683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.653683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653683 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.795 local terms energy: -161.874961 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.859 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -480.105483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.105483 (E_RNA) where: Base-Base interactions energy: -319.017 where: short stacking energy: -126.754 Base-Backbone interact. energy: -1.342 local terms energy: -159.746480 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -883.263311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.263311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.263311 (E_RNA) where: Base-Base interactions energy: -643.835 where: short stacking energy: -252.725 Base-Backbone interact. energy: -0.853 local terms energy: -238.575551 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -857.476144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.476144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.476144 (E_RNA) where: Base-Base interactions energy: -618.893 where: short stacking energy: -253.265 Base-Backbone interact. energy: -1.587 local terms energy: -236.995803 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -68.887 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -851.658142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.658142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.658142 (E_RNA) where: Base-Base interactions energy: -619.089 where: short stacking energy: -252.040 Base-Backbone interact. energy: -1.585 local terms energy: -230.984628 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -65.982 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -845.086079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.086079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.086079 (E_RNA) where: Base-Base interactions energy: -588.768 where: short stacking energy: -250.502 Base-Backbone interact. energy: -0.372 local terms energy: -255.945743 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -76.635 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -824.796041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.796041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.796041 (E_RNA) where: Base-Base interactions energy: -598.253 where: short stacking energy: -257.940 Base-Backbone interact. energy: -1.776 local terms energy: -224.767575 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -68.401 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -730.858042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.858042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.858042 (E_RNA) where: Base-Base interactions energy: -518.746 where: short stacking energy: -236.179 Base-Backbone interact. energy: -0.225 local terms energy: -211.886872 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -704.372290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.372290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.372290 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -205.900 Base-Backbone interact. energy: -1.852 local terms energy: -215.185214 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -59.891 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -578.075923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.075923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075923 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -177.385 Base-Backbone interact. energy: -0.726 local terms energy: -182.813830 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -496.834183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.834183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.834183 (E_RNA) where: Base-Base interactions energy: -334.402 where: short stacking energy: -156.289 Base-Backbone interact. energy: 3.163 local terms energy: -165.595083 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -437.225926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.225926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.225926 (E_RNA) where: Base-Base interactions energy: -292.229 where: short stacking energy: -140.893 Base-Backbone interact. energy: 1.204 local terms energy: -146.201072 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -25.386 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: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -878.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.248178 (E_RNA) where: Base-Base interactions energy: -648.130 where: short stacking energy: -258.470 Base-Backbone interact. energy: -2.638 local terms energy: -227.480140 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -852.530512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.530512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.530512 (E_RNA) where: Base-Base interactions energy: -618.570 where: short stacking energy: -256.995 Base-Backbone interact. energy: 1.342 local terms energy: -235.302285 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -71.968 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -878.660813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.660813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.660813 (E_RNA) where: Base-Base interactions energy: -628.968 where: short stacking energy: -278.423 Base-Backbone interact. energy: -0.039 local terms energy: -249.653773 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -828.901457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.901457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.901457 (E_RNA) where: Base-Base interactions energy: -590.142 where: short stacking energy: -243.160 Base-Backbone interact. energy: -1.057 local terms energy: -237.702638 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -63.093 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -819.651130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.651130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.651130 (E_RNA) where: Base-Base interactions energy: -591.484 where: short stacking energy: -249.890 Base-Backbone interact. energy: 0.792 local terms energy: -228.959764 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -734.482280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.482280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.482280 (E_RNA) where: Base-Base interactions energy: -523.259 where: short stacking energy: -237.331 Base-Backbone interact. energy: -1.003 local terms energy: -210.220307 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -65.712 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -717.821460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.821460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.821460 (E_RNA) where: Base-Base interactions energy: -517.692 where: short stacking energy: -222.987 Base-Backbone interact. energy: -2.120 local terms energy: -198.010008 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.152 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -566.230895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230895 (E_RNA) where: Base-Base interactions energy: -396.510 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.634 local terms energy: -169.086601 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -35.032 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -506.083273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.083273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.083273 (E_RNA) where: Base-Base interactions energy: -332.162 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.215 local terms energy: -173.706258 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -28.474 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -476.827025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.827025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827025 (E_RNA) where: Base-Base interactions energy: -304.825 where: short stacking energy: -156.016 Base-Backbone interact. energy: -1.313 local terms energy: -170.688723 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -33.883 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -879.056904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.056904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.056904 (E_RNA) where: Base-Base interactions energy: -648.550 where: short stacking energy: -259.542 Base-Backbone interact. energy: -1.225 local terms energy: -229.281163 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -56.908 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: 427 Temperature: 0.950000 Total energy: -866.056978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.056978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.056978 (E_RNA) where: Base-Base interactions energy: -609.210 where: short stacking energy: -258.933 Base-Backbone interact. energy: -0.276 local terms energy: -256.571264 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -844.027321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.027321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.027321 (E_RNA) where: Base-Base interactions energy: -608.345 where: short stacking energy: -233.320 Base-Backbone interact. energy: 0.403 local terms energy: -236.085972 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -821.637438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.637438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.637438 (E_RNA) where: Base-Base interactions energy: -598.281 where: short stacking energy: -250.303 Base-Backbone interact. energy: -0.223 local terms energy: -223.132601 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -64.753 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -802.627292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.627292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.627292 (E_RNA) where: Base-Base interactions energy: -579.061 where: short stacking energy: -237.654 Base-Backbone interact. energy: -0.793 local terms energy: -222.773013 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -63.225 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -729.276611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.276611 (E_RNA) where: Base-Base interactions energy: -513.640 where: short stacking energy: -236.985 Base-Backbone interact. energy: -0.215 local terms energy: -215.421519 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -61.151 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -723.884830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.884830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.884830 (E_RNA) where: Base-Base interactions energy: -511.021 where: short stacking energy: -210.333 Base-Backbone interact. energy: 0.138 local terms energy: -213.001363 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -569.824040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.824040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.824040 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -175.990 Base-Backbone interact. energy: -1.113 local terms energy: -162.913744 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -518.367607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367607 (E_RNA) where: Base-Base interactions energy: -352.929 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.709 local terms energy: -164.729799 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -507.664669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664669 (E_RNA) where: Base-Base interactions energy: -343.522 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.312 local terms energy: -163.830364 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -888.658770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.658770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.658770 (E_RNA) where: Base-Base interactions energy: -649.232 where: short stacking energy: -251.602 Base-Backbone interact. energy: 1.262 local terms energy: -240.688034 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -855.930065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.930065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.930065 (E_RNA) where: Base-Base interactions energy: -610.683 where: short stacking energy: -265.156 Base-Backbone interact. energy: -0.594 local terms energy: -244.653082 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -842.903298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.903298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.903298 (E_RNA) where: Base-Base interactions energy: -605.093 where: short stacking energy: -240.971 Base-Backbone interact. energy: 0.207 local terms energy: -238.017845 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -854.935007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.935007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.935007 (E_RNA) where: Base-Base interactions energy: -612.804 where: short stacking energy: -251.541 Base-Backbone interact. energy: -0.442 local terms energy: -241.688914 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -73.808 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -831.146390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.146390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.146390 (E_RNA) where: Base-Base interactions energy: -607.272 where: short stacking energy: -252.707 Base-Backbone interact. energy: 2.146 local terms energy: -226.020115 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -62.375 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -739.515345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.515345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.515345 (E_RNA) where: Base-Base interactions energy: -506.814 where: short stacking energy: -231.121 Base-Backbone interact. energy: -0.714 local terms energy: -231.986869 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -64.367 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -700.440188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.440188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.440188 (E_RNA) where: Base-Base interactions energy: -510.132 where: short stacking energy: -204.726 Base-Backbone interact. energy: -0.072 local terms energy: -190.235963 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -579.036104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036104 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.830 local terms energy: -180.064910 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -533.919002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.919002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919002 (E_RNA) where: Base-Base interactions energy: -362.755 where: short stacking energy: -160.324 Base-Backbone interact. energy: -1.005 local terms energy: -170.159047 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -26.968 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -496.052642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.052642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052642 (E_RNA) where: Base-Base interactions energy: -321.950 where: short stacking energy: -145.912 Base-Backbone interact. energy: 1.365 local terms energy: -175.467308 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -895.712053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.712053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.712053 (E_RNA) where: Base-Base interactions energy: -657.021 where: short stacking energy: -264.011 Base-Backbone interact. energy: 2.103 local terms energy: -240.793668 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -64.669 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -858.092827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.092827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.092827 (E_RNA) where: Base-Base interactions energy: -612.542 where: short stacking energy: -253.176 Base-Backbone interact. energy: -0.998 local terms energy: -244.552589 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -841.601866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.601866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.601866 (E_RNA) where: Base-Base interactions energy: -588.669 where: short stacking energy: -258.299 Base-Backbone interact. energy: -1.010 local terms energy: -251.922512 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -78.152 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -839.810816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.810816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.810816 (E_RNA) where: Base-Base interactions energy: -596.893 where: short stacking energy: -253.390 Base-Backbone interact. energy: 0.395 local terms energy: -243.312770 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -796.382166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.382166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.382166 (E_RNA) where: Base-Base interactions energy: -558.131 where: short stacking energy: -239.619 Base-Backbone interact. energy: -1.017 local terms energy: -237.233664 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -752.201474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.201474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.201474 (E_RNA) where: Base-Base interactions energy: -529.256 where: short stacking energy: -247.130 Base-Backbone interact. energy: -0.007 local terms energy: -222.938428 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -728.874560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.874560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.874560 (E_RNA) where: Base-Base interactions energy: -522.103 where: short stacking energy: -208.671 Base-Backbone interact. energy: -0.261 local terms energy: -206.510327 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -45.242 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -584.133768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.133768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133768 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -187.859 Base-Backbone interact. energy: -1.089 local terms energy: -185.250013 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -542.240345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.240345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240345 (E_RNA) where: Base-Base interactions energy: -364.350 where: short stacking energy: -152.498 Base-Backbone interact. energy: 1.831 local terms energy: -179.721712 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -461.028804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.028804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.028804 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -128.690 Base-Backbone interact. energy: -3.559 local terms energy: -152.228126 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -892.129045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.129045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.129045 (E_RNA) where: Base-Base interactions energy: -639.634 where: short stacking energy: -261.915 Base-Backbone interact. energy: -1.189 local terms energy: -251.306408 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -868.419102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.419102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.419102 (E_RNA) where: Base-Base interactions energy: -621.461 where: short stacking energy: -242.169 Base-Backbone interact. energy: -2.288 local terms energy: -244.670444 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -66.352 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -849.593438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.593438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.593438 (E_RNA) where: Base-Base interactions energy: -623.897 where: short stacking energy: -248.400 Base-Backbone interact. energy: -1.491 local terms energy: -224.205961 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -69.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -830.429408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.429408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.429408 (E_RNA) where: Base-Base interactions energy: -581.572 where: short stacking energy: -267.715 Base-Backbone interact. energy: -0.461 local terms energy: -248.396614 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -807.337241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.337241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.337241 (E_RNA) where: Base-Base interactions energy: -588.508 where: short stacking energy: -250.048 Base-Backbone interact. energy: 0.831 local terms energy: -219.660506 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -732.608789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.608789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.608789 (E_RNA) where: Base-Base interactions energy: -505.256 where: short stacking energy: -228.482 Base-Backbone interact. energy: -0.303 local terms energy: -227.049487 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -711.885712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.885712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.885712 (E_RNA) where: Base-Base interactions energy: -515.103 where: short stacking energy: -211.902 Base-Backbone interact. energy: -1.150 local terms energy: -195.632605 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -565.794741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794741 (E_RNA) where: Base-Base interactions energy: -373.871 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.842 local terms energy: -191.081280 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -40.583 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -503.007829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.007829 (E_RNA) where: Base-Base interactions energy: -326.648 where: short stacking energy: -157.245 Base-Backbone interact. energy: 0.143 local terms energy: -176.502081 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -467.327368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.327368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.327368 (E_RNA) where: Base-Base interactions energy: -314.666 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.129 local terms energy: -152.532417 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -18.141 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -893.287198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.287198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.287198 (E_RNA) where: Base-Base interactions energy: -644.262 where: short stacking energy: -268.031 Base-Backbone interact. energy: -1.015 local terms energy: -248.010423 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -877.134493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.134493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.134493 (E_RNA) where: Base-Base interactions energy: -635.497 where: short stacking energy: -256.557 Base-Backbone interact. energy: -1.790 local terms energy: -239.846920 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -861.702476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.702476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.702476 (E_RNA) where: Base-Base interactions energy: -611.336 where: short stacking energy: -248.603 Base-Backbone interact. energy: -1.441 local terms energy: -248.925960 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -71.888 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -814.905934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.905934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.905934 (E_RNA) where: Base-Base interactions energy: -594.358 where: short stacking energy: -254.042 Base-Backbone interact. energy: -0.827 local terms energy: -219.720332 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -815.763963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.763963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.763963 (E_RNA) where: Base-Base interactions energy: -575.203 where: short stacking energy: -239.252 Base-Backbone interact. energy: -2.075 local terms energy: -238.486395 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -64.943 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -755.156158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.156158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.156158 (E_RNA) where: Base-Base interactions energy: -529.268 where: short stacking energy: -244.779 Base-Backbone interact. energy: -0.393 local terms energy: -225.495774 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -679.613136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.613136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.613136 (E_RNA) where: Base-Base interactions energy: -466.115 where: short stacking energy: -199.971 Base-Backbone interact. energy: -0.828 local terms energy: -212.669776 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -57.078 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: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -513.297757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.297757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.297757 (E_RNA) where: Base-Base interactions energy: -351.545 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.012 local terms energy: -161.740676 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -532.709251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.709251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709251 (E_RNA) where: Base-Base interactions energy: -357.337 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.161 local terms energy: -175.210825 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -38.843 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -445.507474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.507474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.507474 (E_RNA) where: Base-Base interactions energy: -299.074 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.045 local terms energy: -146.388517 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -873.911379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.911379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.911379 (E_RNA) where: Base-Base interactions energy: -638.192 where: short stacking energy: -263.526 Base-Backbone interact. energy: -2.632 local terms energy: -233.087833 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -70.841 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -868.671698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.671698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.671698 (E_RNA) where: Base-Base interactions energy: -642.862 where: short stacking energy: -250.122 Base-Backbone interact. energy: -1.818 local terms energy: -223.992282 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -867.743573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.743573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.743573 (E_RNA) where: Base-Base interactions energy: -626.142 where: short stacking energy: -246.351 Base-Backbone interact. energy: -0.613 local terms energy: -240.988859 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -70.242 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -817.482623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.482623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.482623 (E_RNA) where: Base-Base interactions energy: -578.154 where: short stacking energy: -247.767 Base-Backbone interact. energy: -1.012 local terms energy: -238.317218 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -73.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -823.133484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.133484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.133484 (E_RNA) where: Base-Base interactions energy: -581.551 where: short stacking energy: -253.196 Base-Backbone interact. energy: -1.845 local terms energy: -239.737843 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -68.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -727.082888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.082888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.082888 (E_RNA) where: Base-Base interactions energy: -499.548 where: short stacking energy: -210.768 Base-Backbone interact. energy: 0.177 local terms energy: -227.712195 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -61.603 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -670.561038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.561038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.561038 (E_RNA) where: Base-Base interactions energy: -482.172 where: short stacking energy: -196.714 Base-Backbone interact. energy: -2.104 local terms energy: -186.284146 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -41.529 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -536.235483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235483 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -157.077 Base-Backbone interact. energy: 3.518 local terms energy: -175.707458 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -536.882946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882946 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -177.777 Base-Backbone interact. energy: -1.139 local terms energy: -177.501579 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -471.405433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.405433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405433 (E_RNA) where: Base-Base interactions energy: -324.482 where: short stacking energy: -147.315 Base-Backbone interact. energy: -1.380 local terms energy: -145.543145 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -30.278 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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -877.714010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.714010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.714010 (E_RNA) where: Base-Base interactions energy: -637.999 where: short stacking energy: -267.120 Base-Backbone interact. energy: -0.585 local terms energy: -239.129739 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -881.697288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.697288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.697288 (E_RNA) where: Base-Base interactions energy: -650.124 where: short stacking energy: -262.556 Base-Backbone interact. energy: -0.582 local terms energy: -230.990669 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -866.090137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.090137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.090137 (E_RNA) where: Base-Base interactions energy: -631.200 where: short stacking energy: -253.887 Base-Backbone interact. energy: -2.089 local terms energy: -232.801052 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -63.363 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: 433 Temperature: 1.050000 Total energy: -817.316064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.316064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.316064 (E_RNA) where: Base-Base interactions energy: -586.591 where: short stacking energy: -251.413 Base-Backbone interact. energy: -1.418 local terms energy: -229.306806 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -73.754 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -824.344948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.344948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.344948 (E_RNA) where: Base-Base interactions energy: -593.978 where: short stacking energy: -243.444 Base-Backbone interact. energy: -1.393 local terms energy: -228.974652 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -724.445548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.445548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.445548 (E_RNA) where: Base-Base interactions energy: -506.305 where: short stacking energy: -212.708 Base-Backbone interact. energy: -1.058 local terms energy: -217.082274 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -62.011 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: 433 Temperature: 1.200000 Total energy: -690.603161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.603161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.603161 (E_RNA) where: Base-Base interactions energy: -482.028 where: short stacking energy: -205.421 Base-Backbone interact. energy: -1.593 local terms energy: -206.981773 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -48.513 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -523.698445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.698445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698445 (E_RNA) where: Base-Base interactions energy: -347.463 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.457 local terms energy: -175.778031 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -503.608357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.608357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.608357 (E_RNA) where: Base-Base interactions energy: -332.623 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.133 local terms energy: -170.852352 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -478.322364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.322364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.322364 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -141.223 Base-Backbone interact. energy: 2.973 local terms energy: -173.285969 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -867.304830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.304830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.304830 (E_RNA) where: Base-Base interactions energy: -633.911 where: short stacking energy: -251.348 Base-Backbone interact. energy: -0.067 local terms energy: -233.326507 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -874.939836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.939836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.939836 (E_RNA) where: Base-Base interactions energy: -628.244 where: short stacking energy: -251.750 Base-Backbone interact. energy: -0.970 local terms energy: -245.725043 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -68.376 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -875.898957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.898957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.898957 (E_RNA) where: Base-Base interactions energy: -643.589 where: short stacking energy: -251.765 Base-Backbone interact. energy: -1.488 local terms energy: -230.822133 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -839.912634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.912634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.912634 (E_RNA) where: Base-Base interactions energy: -607.110 where: short stacking energy: -259.827 Base-Backbone interact. energy: -0.286 local terms energy: -232.516805 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -819.328636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.328636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.328636 (E_RNA) where: Base-Base interactions energy: -576.287 where: short stacking energy: -246.394 Base-Backbone interact. energy: -2.091 local terms energy: -240.950781 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -721.599989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.599989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.599989 (E_RNA) where: Base-Base interactions energy: -518.295 where: short stacking energy: -235.848 Base-Backbone interact. energy: -0.221 local terms energy: -203.084577 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -710.321495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.321495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.321495 (E_RNA) where: Base-Base interactions energy: -502.381 where: short stacking energy: -211.681 Base-Backbone interact. energy: -1.131 local terms energy: -206.809570 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -554.611155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611155 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.901 local terms energy: -176.007603 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -40.689 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -482.866910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.866910 (E_RNA) where: Base-Base interactions energy: -311.952 where: short stacking energy: -150.329 Base-Backbone interact. energy: -1.281 local terms energy: -169.633287 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -483.205764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.205764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.205764 (E_RNA) where: Base-Base interactions energy: -312.439 where: short stacking energy: -147.745 Base-Backbone interact. energy: -1.113 local terms energy: -169.654354 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -31.318 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -877.582093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.582093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.582093 (E_RNA) where: Base-Base interactions energy: -643.446 where: short stacking energy: -262.055 Base-Backbone interact. energy: -1.881 local terms energy: -232.255218 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -885.333595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.333595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.333595 (E_RNA) where: Base-Base interactions energy: -656.343 where: short stacking energy: -255.151 Base-Backbone interact. energy: 0.659 local terms energy: -229.650390 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -842.022209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.022209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.022209 (E_RNA) where: Base-Base interactions energy: -604.774 where: short stacking energy: -247.784 Base-Backbone interact. energy: -1.185 local terms energy: -236.063187 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -67.580 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -832.936015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.936015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.936015 (E_RNA) where: Base-Base interactions energy: -590.912 where: short stacking energy: -255.555 Base-Backbone interact. energy: -1.433 local terms energy: -240.590940 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -72.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -808.678526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.678526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.678526 (E_RNA) where: Base-Base interactions energy: -567.943 where: short stacking energy: -244.932 Base-Backbone interact. energy: -1.368 local terms energy: -239.367692 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -720.807701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.807701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.807701 (E_RNA) where: Base-Base interactions energy: -502.654 where: short stacking energy: -214.342 Base-Backbone interact. energy: -0.889 local terms energy: -217.264780 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -704.927053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.927053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.927053 (E_RNA) where: Base-Base interactions energy: -500.164 where: short stacking energy: -221.856 Base-Backbone interact. energy: -0.991 local terms energy: -203.771955 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -61.576 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -574.244295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244295 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -180.825 Base-Backbone interact. energy: 2.050 local terms energy: -201.091900 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -477.147403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147403 (E_RNA) where: Base-Base interactions energy: -296.431 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.635 local terms energy: -180.081335 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -36.064 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -500.135016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.135016 (E_RNA) where: Base-Base interactions energy: -336.341 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.435 local terms energy: -163.358996 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.680 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -882.280627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.280627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.280627 (E_RNA) where: Base-Base interactions energy: -646.598 where: short stacking energy: -256.558 Base-Backbone interact. energy: -0.536 local terms energy: -235.146365 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -62.226 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -867.308877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.308877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.308877 (E_RNA) where: Base-Base interactions energy: -638.941 where: short stacking energy: -251.751 Base-Backbone interact. energy: -0.447 local terms energy: -227.921476 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -859.435569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.435569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.435569 (E_RNA) where: Base-Base interactions energy: -608.670 where: short stacking energy: -274.362 Base-Backbone interact. energy: -1.486 local terms energy: -249.280179 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -78.105 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -829.805303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.805303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.805303 (E_RNA) where: Base-Base interactions energy: -599.338 where: short stacking energy: -257.694 Base-Backbone interact. energy: 0.382 local terms energy: -230.849017 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -67.470 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -809.102617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.102617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.102617 (E_RNA) where: Base-Base interactions energy: -570.485 where: short stacking energy: -249.285 Base-Backbone interact. energy: -1.080 local terms energy: -237.537744 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -70.640 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: 436 Temperature: 1.150000 Total energy: -748.601400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.601400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.601400 (E_RNA) where: Base-Base interactions energy: -535.220 where: short stacking energy: -223.060 Base-Backbone interact. energy: -1.187 local terms energy: -212.194476 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -59.601 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -729.722049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.722049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.722049 (E_RNA) where: Base-Base interactions energy: -497.741 where: short stacking energy: -226.254 Base-Backbone interact. energy: 1.161 local terms energy: -233.142748 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -543.163475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.163475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163475 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -165.305 Base-Backbone interact. energy: 0.477 local terms energy: -176.952065 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -477.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.803893 (E_RNA) where: Base-Base interactions energy: -322.857 where: short stacking energy: -141.451 Base-Backbone interact. energy: 1.735 local terms energy: -156.681404 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -15.815 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -483.832428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.832428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.832428 (E_RNA) where: Base-Base interactions energy: -320.164 where: short stacking energy: -152.998 Base-Backbone interact. energy: 5.501 local terms energy: -169.169459 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -27.618 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -893.396410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.396410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.396410 (E_RNA) where: Base-Base interactions energy: -643.477 where: short stacking energy: -251.613 Base-Backbone interact. energy: -2.474 local terms energy: -247.445052 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -872.912205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.912205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.912205 (E_RNA) where: Base-Base interactions energy: -619.566 where: short stacking energy: -265.888 Base-Backbone interact. energy: -0.991 local terms energy: -252.355899 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -81.036 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -868.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.941007 (E_RNA) where: Base-Base interactions energy: -639.790 where: short stacking energy: -257.384 Base-Backbone interact. energy: -0.407 local terms energy: -228.743384 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -66.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -827.508961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.508961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.508961 (E_RNA) where: Base-Base interactions energy: -598.931 where: short stacking energy: -247.495 Base-Backbone interact. energy: -0.296 local terms energy: -228.281312 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -63.227 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -793.639753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.639753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.639753 (E_RNA) where: Base-Base interactions energy: -560.713 where: short stacking energy: -240.755 Base-Backbone interact. energy: -0.854 local terms energy: -232.073240 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -68.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -755.679653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.679653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.679653 (E_RNA) where: Base-Base interactions energy: -549.277 where: short stacking energy: -236.928 Base-Backbone interact. energy: -0.775 local terms energy: -205.628123 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -724.341622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.341622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.341622 (E_RNA) where: Base-Base interactions energy: -500.084 where: short stacking energy: -228.107 Base-Backbone interact. energy: -0.456 local terms energy: -223.801668 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -63.301 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -576.165223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165223 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -197.716 Base-Backbone interact. energy: -0.847 local terms energy: -202.999101 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -45.053 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -474.179096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.179096 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -145.300 Base-Backbone interact. energy: 0.633 local terms energy: -156.216512 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -489.665394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.665394 (E_RNA) where: Base-Base interactions energy: -311.456 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.736 local terms energy: -177.473823 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -900.102327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.102327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.102327 (E_RNA) where: Base-Base interactions energy: -672.776 where: short stacking energy: -266.815 Base-Backbone interact. energy: -0.537 local terms energy: -226.789400 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -861.486923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.486923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.486923 (E_RNA) where: Base-Base interactions energy: -605.595 where: short stacking energy: -268.839 Base-Backbone interact. energy: -0.220 local terms energy: -255.671849 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -77.444 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -854.198074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.198074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.198074 (E_RNA) where: Base-Base interactions energy: -604.736 where: short stacking energy: -249.780 Base-Backbone interact. energy: 0.077 local terms energy: -249.538616 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -820.323122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.323122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.323122 (E_RNA) where: Base-Base interactions energy: -593.029 where: short stacking energy: -236.379 Base-Backbone interact. energy: -1.356 local terms energy: -225.938171 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -816.802022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.802022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.802022 (E_RNA) where: Base-Base interactions energy: -588.270 where: short stacking energy: -257.458 Base-Backbone interact. energy: -0.684 local terms energy: -227.848462 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -71.594 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -734.295022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.295022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.295022 (E_RNA) where: Base-Base interactions energy: -515.661 where: short stacking energy: -223.956 Base-Backbone interact. energy: -1.017 local terms energy: -217.617624 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -717.957925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.957925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.957925 (E_RNA) where: Base-Base interactions energy: -503.214 where: short stacking energy: -221.489 Base-Backbone interact. energy: -1.466 local terms energy: -213.277595 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -596.983550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983550 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -200.542 Base-Backbone interact. energy: -0.369 local terms energy: -202.006988 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -462.146502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.146502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.146502 (E_RNA) where: Base-Base interactions energy: -299.471 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.968 local terms energy: -161.707400 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -25.594 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: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -473.354905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.354905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.354905 (E_RNA) where: Base-Base interactions energy: -322.169 where: short stacking energy: -145.655 Base-Backbone interact. energy: 2.283 local terms energy: -153.469337 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -896.174207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.174207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.174207 (E_RNA) where: Base-Base interactions energy: -652.959 where: short stacking energy: -263.252 Base-Backbone interact. energy: -0.824 local terms energy: -242.391613 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -853.930700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.930700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.930700 (E_RNA) where: Base-Base interactions energy: -613.013 where: short stacking energy: -251.844 Base-Backbone interact. energy: -0.629 local terms energy: -240.288545 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -848.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.516014 (E_RNA) where: Base-Base interactions energy: -603.639 where: short stacking energy: -257.998 Base-Backbone interact. energy: -1.006 local terms energy: -243.870811 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -833.526698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.526698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.526698 (E_RNA) where: Base-Base interactions energy: -600.093 where: short stacking energy: -256.327 Base-Backbone interact. energy: -1.254 local terms energy: -232.180304 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -816.409048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.409048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.409048 (E_RNA) where: Base-Base interactions energy: -575.807 where: short stacking energy: -250.278 Base-Backbone interact. energy: -1.171 local terms energy: -239.430376 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -68.674 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -742.871778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.871778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.871778 (E_RNA) where: Base-Base interactions energy: -509.073 where: short stacking energy: -227.415 Base-Backbone interact. energy: -1.312 local terms energy: -232.486617 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -705.220523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.220523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.220523 (E_RNA) where: Base-Base interactions energy: -490.193 where: short stacking energy: -223.802 Base-Backbone interact. energy: -0.153 local terms energy: -214.874432 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -481.958616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.958616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.958616 (E_RNA) where: Base-Base interactions energy: -308.062 where: short stacking energy: -149.055 Base-Backbone interact. energy: -1.644 local terms energy: -172.252130 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -534.220924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.220924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.220924 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -165.556 Base-Backbone interact. energy: -1.658 local terms energy: -181.899852 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -467.530664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.530664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.530664 (E_RNA) where: Base-Base interactions energy: -318.653 where: short stacking energy: -135.224 Base-Backbone interact. energy: 2.052 local terms energy: -150.930067 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -21.035 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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -874.716818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.716818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.716818 (E_RNA) where: Base-Base interactions energy: -631.772 where: short stacking energy: -254.028 Base-Backbone interact. energy: -1.390 local terms energy: -241.554566 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -71.038 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -883.974987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.974987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.974987 (E_RNA) where: Base-Base interactions energy: -653.884 where: short stacking energy: -258.013 Base-Backbone interact. energy: -1.054 local terms energy: -229.036793 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -66.029 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -837.215591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.215591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.215591 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -267.035 Base-Backbone interact. energy: -3.100 local terms energy: -237.710381 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -73.875 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: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -846.202520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.202520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.202520 (E_RNA) where: Base-Base interactions energy: -601.932 where: short stacking energy: -264.445 Base-Backbone interact. energy: -0.702 local terms energy: -243.568649 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -778.544639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.544639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.544639 (E_RNA) where: Base-Base interactions energy: -569.910 where: short stacking energy: -247.077 Base-Backbone interact. energy: -0.049 local terms energy: -208.586403 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -783.816689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.816689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.816689 (E_RNA) where: Base-Base interactions energy: -551.364 where: short stacking energy: -219.360 Base-Backbone interact. energy: -0.542 local terms energy: -231.910721 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -682.962474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.962474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.962474 (E_RNA) where: Base-Base interactions energy: -480.695 where: short stacking energy: -199.354 Base-Backbone interact. energy: -0.510 local terms energy: -201.757058 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -53.992 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -505.509701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.509701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509701 (E_RNA) where: Base-Base interactions energy: -338.173 where: short stacking energy: -169.041 Base-Backbone interact. energy: -1.046 local terms energy: -166.290841 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -37.154 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -513.928758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.928758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928758 (E_RNA) where: Base-Base interactions energy: -331.148 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.700 local terms energy: -182.081281 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -539.948360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948360 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.709 local terms energy: -180.043660 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -893.341558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.341558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.341558 (E_RNA) where: Base-Base interactions energy: -643.852 where: short stacking energy: -268.302 Base-Backbone interact. energy: 0.968 local terms energy: -250.457443 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -855.410088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.410088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.410088 (E_RNA) where: Base-Base interactions energy: -624.336 where: short stacking energy: -241.913 Base-Backbone interact. energy: -0.908 local terms energy: -230.165432 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -60.164 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: 441 Temperature: 1.000000 Total energy: -858.248725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.248725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.248725 (E_RNA) where: Base-Base interactions energy: -604.675 where: short stacking energy: -262.047 Base-Backbone interact. energy: -0.586 local terms energy: -252.987690 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -75.549 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -831.053037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.053037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.053037 (E_RNA) where: Base-Base interactions energy: -589.578 where: short stacking energy: -250.653 Base-Backbone interact. energy: -1.030 local terms energy: -240.444733 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -71.983 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: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -792.278049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.278049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.278049 (E_RNA) where: Base-Base interactions energy: -560.116 where: short stacking energy: -247.390 Base-Backbone interact. energy: -1.791 local terms energy: -230.371622 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -65.416 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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -717.207594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.207594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.207594 (E_RNA) where: Base-Base interactions energy: -505.518 where: short stacking energy: -237.257 Base-Backbone interact. energy: -1.494 local terms energy: -210.195516 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -735.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.782411 (E_RNA) where: Base-Base interactions energy: -522.284 where: short stacking energy: -217.099 Base-Backbone interact. energy: -0.443 local terms energy: -213.055623 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -535.180856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.180856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180856 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -157.727 Base-Backbone interact. energy: -1.613 local terms energy: -179.882682 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -496.940440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.940440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.940440 (E_RNA) where: Base-Base interactions energy: -346.660 where: short stacking energy: -142.801 Base-Backbone interact. energy: 0.510 local terms energy: -150.789665 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -539.644164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.644164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.644164 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.212 local terms energy: -179.495044 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -34.065 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -857.326770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.326770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.326770 (E_RNA) where: Base-Base interactions energy: -632.756 where: short stacking energy: -252.067 Base-Backbone interact. energy: -2.867 local terms energy: -221.703716 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -852.665686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.665686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.665686 (E_RNA) where: Base-Base interactions energy: -621.450 where: short stacking energy: -249.938 Base-Backbone interact. energy: -1.092 local terms energy: -230.123146 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -835.649049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.649049 (E_RNA) where: Base-Base interactions energy: -589.293 where: short stacking energy: -249.280 Base-Backbone interact. energy: -0.456 local terms energy: -245.900489 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -814.461693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.461693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.461693 (E_RNA) where: Base-Base interactions energy: -584.064 where: short stacking energy: -239.105 Base-Backbone interact. energy: 0.497 local terms energy: -230.894603 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -66.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -760.584596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.584596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.584596 (E_RNA) where: Base-Base interactions energy: -549.308 where: short stacking energy: -233.435 Base-Backbone interact. energy: -0.055 local terms energy: -211.221424 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -65.721 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -718.909016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.909016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.909016 (E_RNA) where: Base-Base interactions energy: -512.532 where: short stacking energy: -232.056 Base-Backbone interact. energy: -1.128 local terms energy: -205.249440 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -731.481448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.481448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.481448 (E_RNA) where: Base-Base interactions energy: -525.730 where: short stacking energy: -236.721 Base-Backbone interact. energy: -0.798 local terms energy: -204.952541 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -56.307 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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -496.090208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.090208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.090208 (E_RNA) where: Base-Base interactions energy: -313.209 where: short stacking energy: -145.543 Base-Backbone interact. energy: -1.116 local terms energy: -181.765563 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -546.430638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.430638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430638 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -181.989 Base-Backbone interact. energy: -1.952 local terms energy: -177.047379 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -471.032327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.032327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.032327 (E_RNA) where: Base-Base interactions energy: -318.165 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.482 local terms energy: -152.385477 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -885.756708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.756708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.756708 (E_RNA) where: Base-Base interactions energy: -650.441 where: short stacking energy: -255.302 Base-Backbone interact. energy: -1.811 local terms energy: -233.504729 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -58.113 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -870.634716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.634716 (E_RNA) where: Base-Base interactions energy: -615.212 where: short stacking energy: -270.444 Base-Backbone interact. energy: -0.634 local terms energy: -254.788742 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -835.952547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.952547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.952547 (E_RNA) where: Base-Base interactions energy: -593.607 where: short stacking energy: -240.704 Base-Backbone interact. energy: 0.079 local terms energy: -242.423931 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -823.720452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.720452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.720452 (E_RNA) where: Base-Base interactions energy: -601.948 where: short stacking energy: -242.331 Base-Backbone interact. energy: -1.423 local terms energy: -220.349585 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -749.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.375554 (E_RNA) where: Base-Base interactions energy: -522.405 where: short stacking energy: -232.691 Base-Backbone interact. energy: -0.212 local terms energy: -226.758216 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -739.647070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.647070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.647070 (E_RNA) where: Base-Base interactions energy: -502.210 where: short stacking energy: -218.385 Base-Backbone interact. energy: -0.906 local terms energy: -236.530587 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -738.509665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.509665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.509665 (E_RNA) where: Base-Base interactions energy: -513.638 where: short stacking energy: -217.816 Base-Backbone interact. energy: -0.026 local terms energy: -224.846263 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -564.442387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442387 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -177.357 Base-Backbone interact. energy: -0.669 local terms energy: -188.626580 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -475.909359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.909359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.909359 (E_RNA) where: Base-Base interactions energy: -301.412 where: short stacking energy: -136.726 Base-Backbone interact. energy: 1.803 local terms energy: -176.300271 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -492.935461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.935461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.935461 (E_RNA) where: Base-Base interactions energy: -335.789 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.889 local terms energy: -156.256854 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -879.710353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.710353 (E_RNA) where: Base-Base interactions energy: -618.981 where: short stacking energy: -264.253 Base-Backbone interact. energy: -0.887 local terms energy: -259.842248 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -79.403 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -874.365605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.365605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.365605 (E_RNA) where: Base-Base interactions energy: -636.812 where: short stacking energy: -248.490 Base-Backbone interact. energy: -1.397 local terms energy: -236.156237 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -839.900715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.900715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.900715 (E_RNA) where: Base-Base interactions energy: -596.195 where: short stacking energy: -246.467 Base-Backbone interact. energy: -0.321 local terms energy: -243.384807 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -815.842485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.842485 (E_RNA) where: Base-Base interactions energy: -599.054 where: short stacking energy: -239.147 Base-Backbone interact. energy: -0.537 local terms energy: -216.251065 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -65.834 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: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -738.641084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.641084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.641084 (E_RNA) where: Base-Base interactions energy: -518.302 where: short stacking energy: -220.860 Base-Backbone interact. energy: 4.189 local terms energy: -224.528369 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -59.755 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -753.210341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.210341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.210341 (E_RNA) where: Base-Base interactions energy: -521.052 where: short stacking energy: -235.459 Base-Backbone interact. energy: -0.554 local terms energy: -231.604210 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -764.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.066422 (E_RNA) where: Base-Base interactions energy: -561.690 where: short stacking energy: -228.067 Base-Backbone interact. energy: 1.054 local terms energy: -203.430926 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -571.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487114 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.782 local terms energy: -203.601186 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -511.438042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.438042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438042 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.710 local terms energy: -179.596679 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -533.015931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015931 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.767 local terms energy: -172.598393 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -888.443734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.443734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.443734 (E_RNA) where: Base-Base interactions energy: -636.943 where: short stacking energy: -284.880 Base-Backbone interact. energy: -0.262 local terms energy: -251.238755 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -78.796 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -883.625930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.625930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.625930 (E_RNA) where: Base-Base interactions energy: -636.176 where: short stacking energy: -256.764 Base-Backbone interact. energy: -0.404 local terms energy: -247.046228 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -66.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -845.875506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.875506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.875506 (E_RNA) where: Base-Base interactions energy: -598.704 where: short stacking energy: -250.794 Base-Backbone interact. energy: -0.521 local terms energy: -246.650410 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -822.660244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.660244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.660244 (E_RNA) where: Base-Base interactions energy: -595.234 where: short stacking energy: -248.227 Base-Backbone interact. energy: -0.981 local terms energy: -226.445129 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -736.270592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.270592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.270592 (E_RNA) where: Base-Base interactions energy: -525.122 where: short stacking energy: -222.742 Base-Backbone interact. energy: -2.865 local terms energy: -208.283452 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -753.015085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.015085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.015085 (E_RNA) where: Base-Base interactions energy: -533.473 where: short stacking energy: -235.313 Base-Backbone interact. energy: 2.760 local terms energy: -222.301645 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -732.836023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.836023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.836023 (E_RNA) where: Base-Base interactions energy: -500.508 where: short stacking energy: -214.327 Base-Backbone interact. energy: -0.295 local terms energy: -232.032856 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -537.411486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.411486 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -170.140 Base-Backbone interact. energy: 0.620 local terms energy: -180.358805 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -32.538 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -483.199783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.199783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.199783 (E_RNA) where: Base-Base interactions energy: -310.268 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.390 local terms energy: -172.541653 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -29.236 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -499.187442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.187442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.187442 (E_RNA) where: Base-Base interactions energy: -332.484 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.947 local terms energy: -165.757068 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -25.117 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -886.761106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.761106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.761106 (E_RNA) where: Base-Base interactions energy: -624.666 where: short stacking energy: -277.441 Base-Backbone interact. energy: -0.416 local terms energy: -261.679441 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -85.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -865.231681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.231681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.231681 (E_RNA) where: Base-Base interactions energy: -628.405 where: short stacking energy: -251.240 Base-Backbone interact. energy: -1.890 local terms energy: -234.936691 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -843.329805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.329805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.329805 (E_RNA) where: Base-Base interactions energy: -611.774 where: short stacking energy: -258.854 Base-Backbone interact. energy: -2.148 local terms energy: -229.407875 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -68.357 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -819.608404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.608404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.608404 (E_RNA) where: Base-Base interactions energy: -581.259 where: short stacking energy: -241.957 Base-Backbone interact. energy: -0.765 local terms energy: -237.584424 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -66.563 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -790.634560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.634560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.634560 (E_RNA) where: Base-Base interactions energy: -545.411 where: short stacking energy: -241.021 Base-Backbone interact. energy: 0.159 local terms energy: -245.382540 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -757.981050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.981050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.981050 (E_RNA) where: Base-Base interactions energy: -544.791 where: short stacking energy: -226.660 Base-Backbone interact. energy: -0.260 local terms energy: -212.929783 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -753.669614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.669614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.669614 (E_RNA) where: Base-Base interactions energy: -541.373 where: short stacking energy: -214.310 Base-Backbone interact. energy: -3.567 local terms energy: -208.730230 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -559.343826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.343826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343826 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -187.025 Base-Backbone interact. energy: -0.333 local terms energy: -181.809163 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -36.405 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -500.726084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.726084 (E_RNA) where: Base-Base interactions energy: -343.269 where: short stacking energy: -150.603 Base-Backbone interact. energy: -1.221 local terms energy: -156.236127 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -32.323 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -427.312632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.312632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.312632 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -127.989 Base-Backbone interact. energy: 0.703 local terms energy: -165.625924 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -892.644697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.644697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.644697 (E_RNA) where: Base-Base interactions energy: -632.277 where: short stacking energy: -260.950 Base-Backbone interact. energy: -0.662 local terms energy: -259.706346 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -77.989 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -874.483234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.483234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.483234 (E_RNA) where: Base-Base interactions energy: -636.984 where: short stacking energy: -249.337 Base-Backbone interact. energy: -2.482 local terms energy: -235.017527 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -853.426461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.426461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.426461 (E_RNA) where: Base-Base interactions energy: -603.724 where: short stacking energy: -251.908 Base-Backbone interact. energy: -0.154 local terms energy: -249.549210 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -69.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -788.917508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.917508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.917508 (E_RNA) where: Base-Base interactions energy: -562.186 where: short stacking energy: -233.999 Base-Backbone interact. energy: -1.116 local terms energy: -225.614778 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -776.648711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.648711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.648711 (E_RNA) where: Base-Base interactions energy: -543.848 where: short stacking energy: -238.092 Base-Backbone interact. energy: -0.944 local terms energy: -231.856829 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -69.996 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -775.671959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.671959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.671959 (E_RNA) where: Base-Base interactions energy: -560.997 where: short stacking energy: -234.373 Base-Backbone interact. energy: 1.355 local terms energy: -216.030127 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -61.134 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -738.187938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.187938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.187938 (E_RNA) where: Base-Base interactions energy: -543.448 where: short stacking energy: -231.178 Base-Backbone interact. energy: -1.378 local terms energy: -193.362333 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -544.027864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027864 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.620 local terms energy: -174.121724 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -500.195569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.195569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.195569 (E_RNA) where: Base-Base interactions energy: -315.163 where: short stacking energy: -146.083 Base-Backbone interact. energy: -1.403 local terms energy: -183.629266 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -33.768 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -407.402767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.402767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.402767 (E_RNA) where: Base-Base interactions energy: -250.458 where: short stacking energy: -127.745 Base-Backbone interact. energy: 4.363 local terms energy: -161.307867 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -897.656988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.656988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.656988 (E_RNA) where: Base-Base interactions energy: -630.707 where: short stacking energy: -282.495 Base-Backbone interact. energy: -1.609 local terms energy: -265.341232 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -885.494302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.494302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.494302 (E_RNA) where: Base-Base interactions energy: -653.715 where: short stacking energy: -250.601 Base-Backbone interact. energy: -0.772 local terms energy: -231.007106 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -55.904 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -860.334243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.334243 (E_RNA) where: Base-Base interactions energy: -601.103 where: short stacking energy: -254.403 Base-Backbone interact. energy: -0.038 local terms energy: -259.193236 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -69.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -804.190514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.190514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.190514 (E_RNA) where: Base-Base interactions energy: -584.432 where: short stacking energy: -243.289 Base-Backbone interact. energy: -0.481 local terms energy: -219.277261 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -803.978590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.978590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.978590 (E_RNA) where: Base-Base interactions energy: -563.191 where: short stacking energy: -239.836 Base-Backbone interact. energy: -1.329 local terms energy: -239.458933 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -64.962 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -745.689260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.689260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.689260 (E_RNA) where: Base-Base interactions energy: -525.052 where: short stacking energy: -237.115 Base-Backbone interact. energy: -0.006 local terms energy: -220.631625 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -65.359 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -731.783541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.783541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.783541 (E_RNA) where: Base-Base interactions energy: -520.025 where: short stacking energy: -228.860 Base-Backbone interact. energy: -0.070 local terms energy: -211.688812 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -565.429174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429174 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -179.626 Base-Backbone interact. energy: -1.031 local terms energy: -176.910066 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -486.638694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.638694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.638694 (E_RNA) where: Base-Base interactions energy: -326.377 where: short stacking energy: -128.141 Base-Backbone interact. energy: 0.137 local terms energy: -160.399001 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -23.855 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -394.905766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.905766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.905766 (E_RNA) where: Base-Base interactions energy: -250.236 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.545 local terms energy: -144.124682 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -918.132234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.132234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.132234 (E_RNA) where: Base-Base interactions energy: -665.469 where: short stacking energy: -283.763 Base-Backbone interact. energy: -2.049 local terms energy: -250.614753 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -867.410815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.410815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.410815 (E_RNA) where: Base-Base interactions energy: -635.961 where: short stacking energy: -253.412 Base-Backbone interact. energy: -0.420 local terms energy: -231.029815 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -832.864000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.864000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.864000 (E_RNA) where: Base-Base interactions energy: -596.356 where: short stacking energy: -242.390 Base-Backbone interact. energy: -0.280 local terms energy: -236.228492 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -826.032248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.032248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.032248 (E_RNA) where: Base-Base interactions energy: -586.366 where: short stacking energy: -250.005 Base-Backbone interact. energy: -1.853 local terms energy: -237.813397 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -802.619473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.619473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.619473 (E_RNA) where: Base-Base interactions energy: -587.269 where: short stacking energy: -222.965 Base-Backbone interact. energy: 0.378 local terms energy: -215.729158 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -58.260 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: 449 Temperature: 1.150000 Total energy: -728.510194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.510194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.510194 (E_RNA) where: Base-Base interactions energy: -506.645 where: short stacking energy: -223.219 Base-Backbone interact. energy: 0.332 local terms energy: -222.196888 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -701.297846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.297846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.297846 (E_RNA) where: Base-Base interactions energy: -484.142 where: short stacking energy: -213.065 Base-Backbone interact. energy: -0.884 local terms energy: -216.271845 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -549.380033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.380033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.380033 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -170.648 Base-Backbone interact. energy: 0.678 local terms energy: -187.767912 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -564.604868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.604868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.604868 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.640 local terms energy: -192.982228 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -415.988034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.988034 (E_RNA) where: Base-Base interactions energy: -249.644 where: short stacking energy: -121.424 Base-Backbone interact. energy: 1.261 local terms energy: -167.605294 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -13.418 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -904.092618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.092618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.092618 (E_RNA) where: Base-Base interactions energy: -646.683 where: short stacking energy: -267.448 Base-Backbone interact. energy: -0.788 local terms energy: -256.622003 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -78.528 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -875.095011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.095011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.095011 (E_RNA) where: Base-Base interactions energy: -640.863 where: short stacking energy: -251.801 Base-Backbone interact. energy: -2.419 local terms energy: -231.812987 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -65.773 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -835.792913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.792913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.792913 (E_RNA) where: Base-Base interactions energy: -597.430 where: short stacking energy: -258.509 Base-Backbone interact. energy: -1.818 local terms energy: -236.544911 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -64.263 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: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -839.671773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.671773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.671773 (E_RNA) where: Base-Base interactions energy: -600.990 where: short stacking energy: -256.337 Base-Backbone interact. energy: -1.082 local terms energy: -237.600018 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -822.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.043678 (E_RNA) where: Base-Base interactions energy: -603.990 where: short stacking energy: -248.294 Base-Backbone interact. energy: -0.564 local terms energy: -217.489849 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -737.238419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.238419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.238419 (E_RNA) where: Base-Base interactions energy: -506.442 where: short stacking energy: -213.345 Base-Backbone interact. energy: -1.013 local terms energy: -229.783055 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -701.514528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.514528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.514528 (E_RNA) where: Base-Base interactions energy: -481.393 where: short stacking energy: -212.524 Base-Backbone interact. energy: -0.327 local terms energy: -219.794971 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -519.569025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569025 (E_RNA) where: Base-Base interactions energy: -340.570 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.311 local terms energy: -178.687436 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -541.254277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.254277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254277 (E_RNA) where: Base-Base interactions energy: -365.240 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.515 local terms energy: -175.499766 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -430.452808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.452808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.452808 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -128.769 Base-Backbone interact. energy: 1.990 local terms energy: -168.151218 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -909.717422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.717422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.717422 (E_RNA) where: Base-Base interactions energy: -647.894 where: short stacking energy: -283.266 Base-Backbone interact. energy: -0.940 local terms energy: -260.884173 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -78.207 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -859.406367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.406367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.406367 (E_RNA) where: Base-Base interactions energy: -610.461 where: short stacking energy: -260.586 Base-Backbone interact. energy: -2.434 local terms energy: -246.511697 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -65.147 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -866.714654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.714654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.714654 (E_RNA) where: Base-Base interactions energy: -626.589 where: short stacking energy: -241.692 Base-Backbone interact. energy: -1.713 local terms energy: -238.411970 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -825.947302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.947302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.947302 (E_RNA) where: Base-Base interactions energy: -586.326 where: short stacking energy: -249.601 Base-Backbone interact. energy: -1.931 local terms energy: -237.689980 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -806.305720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.305720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.305720 (E_RNA) where: Base-Base interactions energy: -590.560 where: short stacking energy: -233.071 Base-Backbone interact. energy: -0.602 local terms energy: -215.143202 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -60.884 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -720.805359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.805359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.805359 (E_RNA) where: Base-Base interactions energy: -509.506 where: short stacking energy: -228.900 Base-Backbone interact. energy: -1.671 local terms energy: -209.628626 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -738.184681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.184681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.184681 (E_RNA) where: Base-Base interactions energy: -524.192 where: short stacking energy: -216.176 Base-Backbone interact. energy: -1.611 local terms energy: -212.381315 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -59.899 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -574.973930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973930 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -169.661 Base-Backbone interact. energy: -1.168 local terms energy: -206.852169 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -39.274 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -523.740301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.740301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.740301 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -155.715 Base-Backbone interact. energy: -1.505 local terms energy: -169.752608 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -432.225083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.225083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.225083 (E_RNA) where: Base-Base interactions energy: -272.052 where: short stacking energy: -139.600 Base-Backbone interact. energy: -1.179 local terms energy: -158.993229 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -906.343790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.343790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.343790 (E_RNA) where: Base-Base interactions energy: -645.351 where: short stacking energy: -285.886 Base-Backbone interact. energy: -2.339 local terms energy: -258.654011 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -77.796 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -853.111331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.111331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.111331 (E_RNA) where: Base-Base interactions energy: -603.944 where: short stacking energy: -250.377 Base-Backbone interact. energy: -1.936 local terms energy: -247.231625 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -865.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.292810 (E_RNA) where: Base-Base interactions energy: -641.444 where: short stacking energy: -260.052 Base-Backbone interact. energy: 0.865 local terms energy: -224.713131 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -833.967158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.967158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.967158 (E_RNA) where: Base-Base interactions energy: -612.564 where: short stacking energy: -251.138 Base-Backbone interact. energy: -0.315 local terms energy: -221.088000 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -788.602691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.602691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.602691 (E_RNA) where: Base-Base interactions energy: -576.346 where: short stacking energy: -223.464 Base-Backbone interact. energy: 2.731 local terms energy: -214.987869 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -59.979 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: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -703.506048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.506048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.506048 (E_RNA) where: Base-Base interactions energy: -487.781 where: short stacking energy: -229.987 Base-Backbone interact. energy: -0.437 local terms energy: -215.287357 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -715.953772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.953772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.953772 (E_RNA) where: Base-Base interactions energy: -518.985 where: short stacking energy: -222.029 Base-Backbone interact. energy: -1.236 local terms energy: -195.732973 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -570.137739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.137739 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -169.224 Base-Backbone interact. energy: -1.491 local terms energy: -185.394682 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -555.166876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166876 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.848 local terms energy: -191.755098 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -47.246 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -383.051295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.051295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.051295 (E_RNA) where: Base-Base interactions energy: -242.217 where: short stacking energy: -114.806 Base-Backbone interact. energy: 1.117 local terms energy: -141.951806 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.326 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -902.591452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.591452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.591452 (E_RNA) where: Base-Base interactions energy: -640.398 where: short stacking energy: -272.624 Base-Backbone interact. energy: -0.385 local terms energy: -261.808818 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -843.726102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.726102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.726102 (E_RNA) where: Base-Base interactions energy: -596.932 where: short stacking energy: -248.392 Base-Backbone interact. energy: 3.437 local terms energy: -250.230149 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -67.887 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -859.657432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.657432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.657432 (E_RNA) where: Base-Base interactions energy: -626.000 where: short stacking energy: -256.539 Base-Backbone interact. energy: -2.080 local terms energy: -231.577414 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -55.654 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -831.762275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.762275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.762275 (E_RNA) where: Base-Base interactions energy: -590.744 where: short stacking energy: -252.506 Base-Backbone interact. energy: -0.418 local terms energy: -240.599850 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -784.670843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.670843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.670843 (E_RNA) where: Base-Base interactions energy: -556.195 where: short stacking energy: -227.653 Base-Backbone interact. energy: -1.255 local terms energy: -227.221141 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -732.803068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.803068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.803068 (E_RNA) where: Base-Base interactions energy: -514.809 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.111 local terms energy: -217.883330 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -56.732 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -700.843145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.843145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.843145 (E_RNA) where: Base-Base interactions energy: -485.275 where: short stacking energy: -214.402 Base-Backbone interact. energy: 0.455 local terms energy: -216.023308 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -562.706346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.706346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.706346 (E_RNA) where: Base-Base interactions energy: -381.696 where: short stacking energy: -202.277 Base-Backbone interact. energy: -0.410 local terms energy: -180.600920 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -528.879790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.879790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879790 (E_RNA) where: Base-Base interactions energy: -356.328 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.036 local terms energy: -172.515210 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -391.124134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.124134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.124134 (E_RNA) where: Base-Base interactions energy: -244.146 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.827 local terms energy: -146.151744 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -902.780958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.780958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.780958 (E_RNA) where: Base-Base interactions energy: -644.789 where: short stacking energy: -273.358 Base-Backbone interact. energy: -0.929 local terms energy: -257.062170 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -80.667 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -846.877829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.877829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.877829 (E_RNA) where: Base-Base interactions energy: -605.837 where: short stacking energy: -248.917 Base-Backbone interact. energy: -1.109 local terms energy: -239.932026 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -64.820 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: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -843.756771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.756771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.756771 (E_RNA) where: Base-Base interactions energy: -606.058 where: short stacking energy: -255.469 Base-Backbone interact. energy: -1.269 local terms energy: -236.429697 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -834.403195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.403195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.403195 (E_RNA) where: Base-Base interactions energy: -615.224 where: short stacking energy: -245.208 Base-Backbone interact. energy: -3.326 local terms energy: -215.852692 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -777.814002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.814002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.814002 (E_RNA) where: Base-Base interactions energy: -558.157 where: short stacking energy: -234.566 Base-Backbone interact. energy: -0.749 local terms energy: -218.908334 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -727.524330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.524330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.524330 (E_RNA) where: Base-Base interactions energy: -506.845 where: short stacking energy: -210.126 Base-Backbone interact. energy: -1.533 local terms energy: -219.146778 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -56.130 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -724.178249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.178249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.178249 (E_RNA) where: Base-Base interactions energy: -503.412 where: short stacking energy: -226.358 Base-Backbone interact. energy: -0.334 local terms energy: -220.432576 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -557.844750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844750 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -167.248 Base-Backbone interact. energy: 1.796 local terms energy: -173.929629 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -36.109 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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -511.244991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.244991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.244991 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.789 local terms energy: -179.869992 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -390.382790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.382790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.382790 (E_RNA) where: Base-Base interactions energy: -232.994 where: short stacking energy: -130.671 Base-Backbone interact. energy: 0.305 local terms energy: -157.693393 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -895.639448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.639448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.639448 (E_RNA) where: Base-Base interactions energy: -639.592 where: short stacking energy: -275.317 Base-Backbone interact. energy: -0.470 local terms energy: -255.577353 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -79.871 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -858.630038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.630038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.630038 (E_RNA) where: Base-Base interactions energy: -611.897 where: short stacking energy: -248.584 Base-Backbone interact. energy: -0.690 local terms energy: -246.043159 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -857.066192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.066192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.066192 (E_RNA) where: Base-Base interactions energy: -623.070 where: short stacking energy: -249.903 Base-Backbone interact. energy: -1.317 local terms energy: -232.678940 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -65.794 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -810.628725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.628725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.628725 (E_RNA) where: Base-Base interactions energy: -584.854 where: short stacking energy: -230.543 Base-Backbone interact. energy: 0.342 local terms energy: -226.116911 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -804.839561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.839561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.839561 (E_RNA) where: Base-Base interactions energy: -571.896 where: short stacking energy: -236.714 Base-Backbone interact. energy: 0.912 local terms energy: -233.855575 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -733.590279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.590279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.590279 (E_RNA) where: Base-Base interactions energy: -507.373 where: short stacking energy: -227.687 Base-Backbone interact. energy: -0.715 local terms energy: -225.502221 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -61.614 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -691.152609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.152609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.152609 (E_RNA) where: Base-Base interactions energy: -491.343 where: short stacking energy: -196.883 Base-Backbone interact. energy: -0.132 local terms energy: -199.677593 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -560.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.127697 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.397 local terms energy: -203.623765 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -41.468 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -549.881077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.881077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881077 (E_RNA) where: Base-Base interactions energy: -352.508 where: short stacking energy: -168.019 Base-Backbone interact. energy: -1.523 local terms energy: -195.849979 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -419.363148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.363148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.363148 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.362 local terms energy: -150.652058 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -895.653319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.653319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.653319 (E_RNA) where: Base-Base interactions energy: -633.428 where: short stacking energy: -280.853 Base-Backbone interact. energy: -0.643 local terms energy: -261.582173 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -854.124677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.124677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.124677 (E_RNA) where: Base-Base interactions energy: -614.745 where: short stacking energy: -259.254 Base-Backbone interact. energy: -1.309 local terms energy: -238.071082 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -66.648 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -826.670227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.670227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.670227 (E_RNA) where: Base-Base interactions energy: -593.648 where: short stacking energy: -238.692 Base-Backbone interact. energy: -2.263 local terms energy: -230.759425 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -57.614 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -825.662056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.662056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.662056 (E_RNA) where: Base-Base interactions energy: -589.567 where: short stacking energy: -245.043 Base-Backbone interact. energy: -1.083 local terms energy: -235.011183 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -72.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -789.107523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.107523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.107523 (E_RNA) where: Base-Base interactions energy: -568.920 where: short stacking energy: -236.875 Base-Backbone interact. energy: -2.313 local terms energy: -217.874998 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -736.694262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.694262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.694262 (E_RNA) where: Base-Base interactions energy: -522.325 where: short stacking energy: -219.928 Base-Backbone interact. energy: -0.381 local terms energy: -213.988061 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -676.361393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.361393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.361393 (E_RNA) where: Base-Base interactions energy: -474.505 where: short stacking energy: -203.796 Base-Backbone interact. energy: -1.081 local terms energy: -200.776164 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -588.376219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376219 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.242 local terms energy: -175.588121 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -37.087 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -567.869331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869331 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -158.451 Base-Backbone interact. energy: -1.063 local terms energy: -178.302871 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -40.827 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -437.084037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.084037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.084037 (E_RNA) where: Base-Base interactions energy: -272.793 where: short stacking energy: -135.325 Base-Backbone interact. energy: -1.242 local terms energy: -163.048676 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -908.538840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.538840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.538840 (E_RNA) where: Base-Base interactions energy: -654.125 where: short stacking energy: -278.158 Base-Backbone interact. energy: -1.986 local terms energy: -252.427405 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -850.487719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.487719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.487719 (E_RNA) where: Base-Base interactions energy: -620.509 where: short stacking energy: -257.676 Base-Backbone interact. energy: -1.705 local terms energy: -228.274241 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -853.901904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.901904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.901904 (E_RNA) where: Base-Base interactions energy: -615.603 where: short stacking energy: -243.936 Base-Backbone interact. energy: 0.354 local terms energy: -238.652892 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -829.151142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.151142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.151142 (E_RNA) where: Base-Base interactions energy: -591.470 where: short stacking energy: -240.950 Base-Backbone interact. energy: -0.126 local terms energy: -237.555035 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -780.284772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.284772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.284772 (E_RNA) where: Base-Base interactions energy: -562.084 where: short stacking energy: -219.434 Base-Backbone interact. energy: -0.623 local terms energy: -217.578328 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -766.035760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.035760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.035760 (E_RNA) where: Base-Base interactions energy: -547.914 where: short stacking energy: -227.482 Base-Backbone interact. energy: -1.304 local terms energy: -216.818270 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -66.732 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -691.384650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.384650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.384650 (E_RNA) where: Base-Base interactions energy: -490.911 where: short stacking energy: -215.083 Base-Backbone interact. energy: -0.807 local terms energy: -199.666537 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -57.014 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -575.826959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826959 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -176.689 Base-Backbone interact. energy: -1.100 local terms energy: -194.308303 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -41.620 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -500.613013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.613013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613013 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.363 local terms energy: -167.581075 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -439.423831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423831 (E_RNA) where: Base-Base interactions energy: -279.746 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.955 local terms energy: -158.722424 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.244 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -897.404377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.404377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.404377 (E_RNA) where: Base-Base interactions energy: -637.261 where: short stacking energy: -269.876 Base-Backbone interact. energy: -2.460 local terms energy: -257.683511 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -74.564 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -858.087374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.087374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.087374 (E_RNA) where: Base-Base interactions energy: -613.501 where: short stacking energy: -262.537 Base-Backbone interact. energy: -1.255 local terms energy: -243.331713 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -846.507478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.507478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.507478 (E_RNA) where: Base-Base interactions energy: -600.554 where: short stacking energy: -258.089 Base-Backbone interact. energy: -1.956 local terms energy: -243.997444 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -842.940827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.940827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.940827 (E_RNA) where: Base-Base interactions energy: -617.098 where: short stacking energy: -254.043 Base-Backbone interact. energy: -1.716 local terms energy: -224.126749 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -774.228658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.228658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.228658 (E_RNA) where: Base-Base interactions energy: -553.009 where: short stacking energy: -240.651 Base-Backbone interact. energy: -0.468 local terms energy: -220.752084 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -780.668203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.668203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.668203 (E_RNA) where: Base-Base interactions energy: -549.838 where: short stacking energy: -237.397 Base-Backbone interact. energy: 1.665 local terms energy: -232.495298 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -699.376525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.376525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.376525 (E_RNA) where: Base-Base interactions energy: -482.604 where: short stacking energy: -210.031 Base-Backbone interact. energy: -0.451 local terms energy: -216.321718 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -532.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.565055 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -181.968 Base-Backbone interact. energy: -0.855 local terms energy: -181.144703 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -33.033 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -444.814801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.814801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.814801 (E_RNA) where: Base-Base interactions energy: -276.612 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.542 local terms energy: -167.660931 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -520.177765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.177765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.177765 (E_RNA) where: Base-Base interactions energy: -343.508 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.748 local terms energy: -175.921572 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -28.758 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) out arg RESULTS//1/P53TG1_HuR-71e7488a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -894.903483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.903483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.903483 (E_RNA) where: Base-Base interactions energy: -637.951 where: short stacking energy: -274.564 Base-Backbone interact. energy: -1.107 local terms energy: -255.845540 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -860.412336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.412336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.412336 (E_RNA) where: Base-Base interactions energy: -605.414 where: short stacking energy: -256.927 Base-Backbone interact. energy: -1.735 local terms energy: -253.263552 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -71.934 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -852.894052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.894052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.894052 (E_RNA) where: Base-Base interactions energy: -618.504 where: short stacking energy: -269.415 Base-Backbone interact. energy: -0.870 local terms energy: -233.519318 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -834.988526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.988526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.988526 (E_RNA) where: Base-Base interactions energy: -614.458 where: short stacking energy: -253.595 Base-Backbone interact. energy: 0.390 local terms energy: -220.920582 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -749.230701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.230701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.230701 (E_RNA) where: Base-Base interactions energy: -509.880 where: short stacking energy: -221.129 Base-Backbone interact. energy: -3.126 local terms energy: -236.224783 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -64.205 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -775.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.362329 (E_RNA) where: Base-Base interactions energy: -555.693 where: short stacking energy: -225.882 Base-Backbone interact. energy: 0.916 local terms energy: -220.585758 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -57.771 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -686.121495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.121495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.121495 (E_RNA) where: Base-Base interactions energy: -477.268 where: short stacking energy: -213.421 Base-Backbone interact. energy: 1.519 local terms energy: -210.372615 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -507.908078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.908078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908078 (E_RNA) where: Base-Base interactions energy: -345.889 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.514 local terms energy: -161.505280 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -448.647029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.647029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.647029 (E_RNA) where: Base-Base interactions energy: -274.394 where: short stacking energy: -137.541 Base-Backbone interact. energy: 0.391 local terms energy: -174.644219 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -461.424074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.424074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.424074 (E_RNA) where: Base-Base interactions energy: -301.302 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.608 local terms energy: -159.514304 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -12.625 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)